(1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride

C13H21BrClN — CID 171203851

IUPAC(1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@@H](N)c1cc(Br)ccc1C.Cl
InChIInChI=1S/C13H20BrN.ClH/c1-3-4-5-6-13(15)12-9-11(14)8-7-10(12)2;/h7-9,13H,3-6,15H2,1-2H3;1H/t13-;/m1./s1
InChIKeyIBUHDTVIFXSIMM-BTQNPOSSSA-N
MW306.67 g/mol
LogP4.76
Rot. Bonds5

About (1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride

(1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride (PubChem CID 171203851) has the molecular formula C13H21BrClN and a molecular weight of 306.67 g/mol. Its IUPAC name is (1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride
PubChem CID171203851
Molecular FormulaC13H21BrClN
Molecular Weight306.67 g/mol
Exact Mass305.05
IUPAC Name(1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride
SMILESCCCCC[C@@H](N)c1cc(Br)ccc1C.Cl
InChIInChI=1S/C13H20BrN.ClH/c1-3-4-5-6-13(15)12-9-11(14)8-7-10(12)2;/h7-9,13H,3-6,15H2,1-2H3;1H/t13-;/m1./s1
InChIKeyIBUHDTVIFXSIMM-BTQNPOSSSA-N
XLogP4.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 54.76
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

(1R)-1-(5-bromo-2-methylphenyl)propan-1-amine;hydrochloride
CID 171203844
(1R)-1-(5-bromo-2-methylphenyl)propan-1-amine
CID 96840213
1-(5-bromo-2-methylphenyl)octan-1-ol
CID 115783049
1-(5-bromo-2-methylphenyl)decan-1-ol
CID 115782829
1-(5-bromo-2-fluorophenyl)octan-1-amine
CID 114894454
2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride
CID 171224277
(1S)-1-(4-bromo-2-chlorophenyl)hexan-1-amine
CID 171223632
1-(5-bromo-2-methylphenyl)-N-methylheptan-1-amine
CID 115833849
1-[4-bromo-2-(trifluoromethyl)phenyl]hexan-1-amine
CID 55187013
5-amino-5-(5-bromo-2-methylphenyl)pentan-2-one
CID 116940760
(1R)-1-(3,4-dimethylphenyl)hexan-1-amine;hydrochloride
CID 171200481
1-(2-methylphenyl)nonan-1-amine
CID 63412316

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride (CID 171203851) is (1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride is CCCCC[C@@H](N)c1cc(Br)ccc1C.Cl.
What is the InChIKey of (1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride?
The InChIKey is IBUHDTVIFXSIMM-BTQNPOSSSA-N. The full InChI is InChI=1S/C13H20BrN.ClH/c1-3-4-5-6-13(15)12-9-11(14)8-7-10(12)2;/h7-9,13H,3-6,15H2,1-2H3;1H/t13-;/m1./s1.
What are the key properties of (1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride?
(1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride has a molecular weight of 306.67 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride is sourced from PubChem (CID 171203851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).