AT 1001

CAT: 0926-PCC80163Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-PCC80163Size:100 mg

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CAS Number

1314801-63-2

Synonyms

(3-endo) -N- (2-Bromophenyl) -9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

MDL Number

MFCD29059916

Smiles

CN1C2CCC1CC (C2) NC3=CC=CC=C3Br

Molecular Formula

C15H21BrN2

Molecular Weight

309.24 g/mol

Controlled

Chemical Information

(3-endo)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

CAS Number	1314801-63-2
PubChem CID	53255098
IUPAC Name	(1S,5R)-N-(2-bromophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
Molecular Formula	C15H21BrN2
Molecular Weight	309.24
XLogP	4.2
Topological Polar Surface Area	15.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	18
Formal Charge	0
Complexity	270

SMILES

CN1[C@@H]2CCC[C@H]1CC(C2)NC3=CC=CC=C3Br

InChI

InChI=1S/C15H21BrN2/c1-18-12-5-4-6-13(18)10-11(9-12)17-15-8-3-2-7-14(15)16/h2-3,7-8,11-13,17H,4-6,9-10H2,1H3/t11?,12-,13+

InChIKey

UZJWAFOJOSGEKL-YHWZYXNKSA-N

Chemical Structure

2D Structure

CAS: 1314801-63-2

CID: 53255098

Formula: C15H21BrN2

MW: 309.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	309.24
XLogP3	4.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	308.08881
Monoisotopic Mass	308.08881
Topological Polar Surface Area	15.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	270
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes