Bromhexine Impurity 2

CAT: 1596-AR-B02109-02Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-B02109-02Size:100 Units

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CAS Number

63471-27-2

Synonyms

2-bromo-6- ((cyclohexyl (methyl) amino) methyl) aniline

Molecular Formula

C14H21BrN2

Molecular Weight

297.24

API Name

Bromhexine

Chemical Information

Bromhexine Impurity 9

CAS Number	63471-27-2
PubChem CID	85898405
IUPAC Name	2-bromo-6-[[cyclohexyl(methyl)amino]methyl]aniline
Molecular Formula	C14H21BrN2
Molecular Weight	297.23
XLogP	3.6
Topological Polar Surface Area	29.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	17
Formal Charge	0
Complexity	228

SMILES

CN(CC1=C(C(=CC=C1)Br)N)C2CCCCC2

InChI

InChI=1S/C14H21BrN2/c1-17(12-7-3-2-4-8-12)10-11-6-5-9-13(15)14(11)16/h5-6,9,12H,2-4,7-8,10,16H2,1H3

InChIKey

NRLRAEIGVPJEGG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 63471-27-2

CID: 85898405

Formula: C14H21BrN2

MW: 297.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	297.23
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	296.08881
Monoisotopic Mass	296.08881
Topological Polar Surface Area	29.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	228
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