2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride

C12H19BrClNO — CID 171252974

IUPAC2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride
SMILESCc1ccc(Br)c([C@@H](N)CC(C)C)c1O.Cl
InChIInChI=1S/C12H18BrNO.ClH/c1-7(2)6-10(14)11-9(13)5-4-8(3)12(11)15;/h4-5,7,10,15H,6,14H2,1-3H3;1H/t10-;/m0./s1
InChIKeyHCEPLVKCPSVXTH-PPHPATTJSA-N
MW308.65 g/mol
LogP3.93
Rot. Bonds3

About 2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride

2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride (PubChem CID 171252974) has the molecular formula C12H19BrClNO and a molecular weight of 308.65 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride
PubChem CID171252974
Molecular FormulaC12H19BrClNO
Molecular Weight308.65 g/mol
Exact Mass307.03
IUPAC Name2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride
SMILESCc1ccc(Br)c([C@@H](N)CC(C)C)c1O.Cl
InChIInChI=1S/C12H18BrNO.ClH/c1-7(2)6-10(14)11-9(13)5-4-8(3)12(11)15;/h4-5,7,10,15H,6,14H2,1-3H3;1H/t10-;/m0./s1
InChIKeyHCEPLVKCPSVXTH-PPHPATTJSA-N
XLogP3.93
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.65
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-amino-2-hydroxyethyl)-3-bromo-6-methylphenol
CID 84803050
2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol
CID 131475415
2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride
CID 171252956
2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256863
2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid
CID 171258221
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride
CID 171258673
2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256902
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol
CID 171258672
3-[(1R)-1-amino-3-methylbutyl]-2,4,6-tribromophenol
CID 131530626
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol
CID 131586543
2-(2-aminopropyl)-3-bromo-6-methylphenol
CID 117361743
(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209954

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride (CID 171252974) is 2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride is Cc1ccc(Br)c([C@@H](N)CC(C)C)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride?
The InChIKey is HCEPLVKCPSVXTH-PPHPATTJSA-N. The full InChI is InChI=1S/C12H18BrNO.ClH/c1-7(2)6-10(14)11-9(13)5-4-8(3)12(11)15;/h4-5,7,10,15H,6,14H2,1-3H3;1H/t10-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride?
2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride has a molecular weight of 308.65 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride is sourced from PubChem (CID 171252974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).