(1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride

C12H18BrCl2N — CID 171222559

IUPAC(1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1ccc(Cl)c(Br)c1.Cl
InChIInChI=1S/C12H17BrClN.ClH/c1-2-3-4-5-12(15)9-6-7-11(14)10(13)8-9;/h6-8,12H,2-5,15H2,1H3;1H/t12-;/m0./s1
InChIKeyBFAIVFBUVOLONL-YDALLXLXSA-N
MW327.09 g/mol
LogP5.10
Rot. Bonds5

About (1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride

(1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride (PubChem CID 171222559) has the molecular formula C12H18BrCl2N and a molecular weight of 327.09 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride
PubChem CID171222559
Molecular FormulaC12H18BrCl2N
Molecular Weight327.09 g/mol
Exact Mass325.00
IUPAC Name(1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@H](N)c1ccc(Cl)c(Br)c1.Cl
InChIInChI=1S/C12H17BrClN.ClH/c1-2-3-4-5-12(15)9-6-7-11(14)10(13)8-9;/h6-8,12H,2-5,15H2,1H3;1H/t12-;/m0./s1
InChIKeyBFAIVFBUVOLONL-YDALLXLXSA-N
XLogP5.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.09
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-chlorophenyl)octan-1-amine
CID 115566673
1-(3-bromo-4-chlorophenyl)heptan-1-amine
CID 115566954
(1S)-1-(3-bromo-4-chlorophenyl)pentan-1-amine
CID 171222556
(1R)-1-(3-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171202987
(1S)-1-(3,4-dibromophenyl)hexan-1-amine
CID 171235073
(4R)-4-amino-4-(3-bromo-4-chlorophenyl)butan-1-ol;hydrochloride
CID 171203024
1-(3-bromo-4-chlorophenyl)undecan-1-ol
CID 115566565
(1R)-1-(4-chloro-3-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171211119
1-(3-bromo-4-chlorophenyl)-N-methylhexan-1-amine
CID 115567316
1-(3-bromo-4-ethoxyphenyl)nonan-1-amine
CID 104657385
1-(3-bromo-4-ethoxyphenyl)heptan-1-amine
CID 114752689
1-(3-bromo-4-ethoxyphenyl)decan-1-amine
CID 104657345

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride (CID 171222559) is (1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride is CCCCC[C@H](N)c1ccc(Cl)c(Br)c1.Cl.
What is the InChIKey of (1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride?
The InChIKey is BFAIVFBUVOLONL-YDALLXLXSA-N. The full InChI is InChI=1S/C12H17BrClN.ClH/c1-2-3-4-5-12(15)9-6-7-11(14)10(13)8-9;/h6-8,12H,2-5,15H2,1H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride?
(1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride has a molecular weight of 327.09 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-4-chlorophenyl)hexan-1-amine;hydrochloride is sourced from PubChem (CID 171222559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).