2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride

C9H13BrClNO — CID 171253771

IUPAC2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride
SMILESCc1cc(Br)cc([C@H](C)N)c1O.Cl
InChIInChI=1S/C9H12BrNO.ClH/c1-5-3-7(10)4-8(6(2)11)9(5)12;/h3-4,6,12H,11H2,1-2H3;1H/t6-;/m0./s1
InChIKeyOHWLSSMFPAJASV-RGMNGODLSA-N
MW266.57 g/mol
LogP2.90
Rot. Bonds1

About 2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride

2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride (PubChem CID 171253771) has the molecular formula C9H13BrClNO and a molecular weight of 266.57 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride
PubChem CID171253771
Molecular FormulaC9H13BrClNO
Molecular Weight266.57 g/mol
Exact Mass264.99
IUPAC Name2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride
SMILESCc1cc(Br)cc([C@H](C)N)c1O.Cl
InChIInChI=1S/C9H12BrNO.ClH/c1-5-3-7(10)4-8(6(2)11)9(5)12;/h3-4,6,12H,11H2,1-2H3;1H/t6-;/m0./s1
InChIKeyOHWLSSMFPAJASV-RGMNGODLSA-N
XLogP2.90
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.57
LogP ≤ 52.90
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-[(1R)-1-aminoethyl]-4-bromo-6-methylphenol
CID 130722387
2-amino-2-(5-bromo-2-hydroxy-3-methylphenyl)acetonitrile
CID 130061907
2-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-6-methylphenol
CID 66515433
2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol
CID 130713722
2-[(1S)-1-aminoethyl]-4-bromo-6-(trifluoromethyl)phenol;hydrochloride
CID 171255621
4-(1-aminoethyl)-2-bromo-3,6-dimethylphenol
CID 84802512
1-(5-bromo-2-methylphenyl)ethanamine
CID 82647898
methyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methylphenyl)-2,2-dimethylpropanoate
CID 171253778
4-(1-aminoethyl)-2-(difluoromethyl)-6-methylphenol
CID 84669987
2-[(1S)-1-aminoethyl]-6-bromo-4-chlorophenol
CID 130783623
6-(1-aminoethyl)-4-bromo-2-methoxy-3-methylphenol
CID 84710112
3-(1-aminoethyl)-6-methylbenzene-1,2-diol
CID 84652680

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride (CID 171253771) is 2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride is Cc1cc(Br)cc([C@H](C)N)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride?
The InChIKey is OHWLSSMFPAJASV-RGMNGODLSA-N. The full InChI is InChI=1S/C9H12BrNO.ClH/c1-5-3-7(10)4-8(6(2)11)9(5)12;/h3-4,6,12H,11H2,1-2H3;1H/t6-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride?
2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride has a molecular weight of 266.57 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-4-bromo-6-methylphenol;hydrochloride is sourced from PubChem (CID 171253771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).