1-Phenyl-1,4-diazepane

CAT: 0926-LCA90327-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-LCA90327-01Size:250 mg

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CAS Number

61903-27-3

MDL Number

MFCD00489693

Smiles

C1CNCCN (C1) C2=CC=CC=C2

Molecular Formula

C11H16N2

Molecular Weight

176.26 g/mol

Controlled

Chemical Information

1-Phenyl-1,4-diazepane

CAS Number	61903-27-3
PubChem CID	10921049
IUPAC Name	1-phenyl-1,4-diazepane
Molecular Formula	C11H16N2
Molecular Weight	176.26
XLogP	1.5
Topological Polar Surface Area	15.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	141

SMILES

C1CNCCN(C1)C2=CC=CC=C2

InChI

InChI=1S/C11H16N2/c1-2-5-11(6-3-1)13-9-4-7-12-8-10-13/h1-3,5-6,12H,4,7-10H2

InChIKey

FAJGKPMGLMWSKW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 61903-27-3

CID: 10921049

Formula: C11H16N2

MW: 176.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	176.26
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	176.131348519
Monoisotopic Mass	176.131348519
Topological Polar Surface Area	15.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	141
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
QZB52624-01	Phenyl 1,4-diazepane-1-carboxylate hydrochloride
WWB20649-01	N-Phenyl-1,4-diazepane-1-carboxamide hydrochloride
DXC58711-01	1-Methyl-3-phenyl-1,4-diazepane dihydrochloride
QHB65081-01	1- (4-Chlorobenzoyl) -1,4-diazepane
QBA38965-01	1- (4-Chlorobenzyl) -1,4-diazepane
FBA85871-01	1-cyclopropyl-1,4-diazepane
BMB26734-01	1,4-Diazepane-1-carboxamide
BMB23753-01	1-Cyclopropanecarbonyl-1,4-diazepane
DAA61974-01	1-Propyl-[1,4]diazepane
JCA03961	1-Isopropyl-[1,4]diazepane

Catalog	Name
sc-355744	N-phenyl-1,4-diazepane-1-carboxamide
PC106500	1-[3- (Trifluoromethyl) phenyl]-1,4-diazepane
sc-302856	1-[2-Fluoro-4- (methylsulfonyl) phenyl]-1,4-diazepane
sc-355745A	N-phenyl-1,4-diazepane-1-carboxamide hydrochloride
407403-01	1- ((4-Fluorophenyl) [4- (trifluoromethyl) phenyl]methyl) -1,4-diazepane
sc-302865	1-[2-Nitro-4- (trifluoromethyl) phenyl-[1,4]diazepane hydrochloride
RG-A263517-01	1-Methyl-1,4-Diazepane
sc-333140A	1- (cyclohexylmethyl) -1,4-diazepane
OR1024698-01	1,4-Diazepane-1-Carbaldehyde
OR1038795-01	1-Cyclobutyl-1,4-diazepane