2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride

C12H19BrClNO — CID 171224277

IUPAC2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride
SMILESCCCCC[C@H](N)c1ccc(Br)cc1O.Cl
InChIInChI=1S/C12H18BrNO.ClH/c1-2-3-4-5-11(14)10-7-6-9(13)8-12(10)15;/h6-8,11,15H,2-5,14H2,1H3;1H/t11-;/m0./s1
InChIKeyBNLHFLAAWLCVHC-MERQFXBCSA-N
MW308.65 g/mol
LogP4.16
Rot. Bonds5

About 2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride

2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride (PubChem CID 171224277) has the molecular formula C12H19BrClNO and a molecular weight of 308.65 g/mol. Its IUPAC name is 2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride
PubChem CID171224277
Molecular FormulaC12H19BrClNO
Molecular Weight308.65 g/mol
Exact Mass307.03
IUPAC Name2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride
SMILESCCCCC[C@H](N)c1ccc(Br)cc1O.Cl
InChIInChI=1S/C12H18BrNO.ClH/c1-2-3-4-5-11(14)10-7-6-9(13)8-12(10)15;/h6-8,11,15H,2-5,14H2,1H3;1H/t11-;/m0./s1
InChIKeyBNLHFLAAWLCVHC-MERQFXBCSA-N
XLogP4.16
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.65
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R)-1-amino-4-methylpentyl]-5-bromophenol;hydrochloride
CID 171204721
2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol
CID 171224302
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride
CID 171268073
(1S)-1-(4-bromo-2-chlorophenyl)hexan-1-amine
CID 171223632
(1R)-1-(5-bromo-2-methylphenyl)hexan-1-amine;hydrochloride
CID 171203851
1-[4-bromo-2-(trifluoromethyl)phenyl]hexan-1-amine
CID 55187013
(1R)-1-(4-bromo-2-chlorophenyl)pentan-1-amine;hydrochloride
CID 171204059
1-(5-bromo-2-fluorophenyl)octan-1-amine
CID 114894454
2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride
CID 171224293
2-[(1R)-1-aminohexyl]-6-bromophenol;hydrochloride
CID 171202780
2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride
CID 171202311
1-(4-bromo-2-fluorophenyl)hexan-1-ol
CID 65148094

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride (CID 171224277) is 2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride is CCCCC[C@H](N)c1ccc(Br)cc1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride?
The InChIKey is BNLHFLAAWLCVHC-MERQFXBCSA-N. The full InChI is InChI=1S/C12H18BrNO.ClH/c1-2-3-4-5-11(14)10-7-6-9(13)8-12(10)15;/h6-8,11,15H,2-5,14H2,1H3;1H/t11-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride?
2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride has a molecular weight of 308.65 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride is sourced from PubChem (CID 171224277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).