2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol

C9H12BrNO2 — CID 66515434

IUPAC2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol
SMILESCc1cc(O)c([C@H](N)CO)cc1Br
InChIInChI=1S/C9H12BrNO2/c1-5-2-9(13)6(3-7(5)10)8(11)4-12/h2-3,8,12-13H,4,11H2,1H3/t8-/m1/s1
InChIKeySONNOLYFBSGPGV-MRVPVSSYSA-N
MW246.10 g/mol
LogP1.46
Rot. Bonds2

About 2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol

2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol (PubChem CID 66515434) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol
PubChem CID66515434
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol
SMILESCc1cc(O)c([C@H](N)CO)cc1Br
InChIInChI=1S/C9H12BrNO2/c1-5-2-9(13)6(3-7(5)10)8(11)4-12/h2-3,8,12-13H,4,11H2,1H3/t8-/m1/s1
InChIKeySONNOLYFBSGPGV-MRVPVSSYSA-N
XLogP1.46
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-amino-2-hydroxyethyl]-4-methoxy-5-methylphenol
CID 55277131
(2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid
CID 66513485
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-bromo-5-methylphenol
CID 66512038
4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 130658833
4-(1-amino-2-hydroxyethyl)-2-fluoro-5-methylphenol
CID 84769631
3-amino-3-(5-bromo-2,4-dimethylphenyl)propan-1-ol
CID 84805874
2-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-6-methylphenol
CID 66515433
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylphenol
CID 55277705
2-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3,5-dimethylphenol
CID 131158931
(2R)-2-amino-2-(3-bromo-4-methylphenyl)ethanol
CID 66515083
4-(1-amino-2-hydroxyethyl)-6-ethylbenzene-1,3-diol
CID 84774316
2-amino-2-(2,4,5-trimethylphenyl)ethanol
CID 17389879

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol?
The IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol (CID 66515434) is 2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol.
What is the SMILES notation for 2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol?
The canonical SMILES for 2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol is Cc1cc(O)c([C@H](N)CO)cc1Br.
What is the InChIKey of 2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol?
The InChIKey is SONNOLYFBSGPGV-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-5-2-9(13)6(3-7(5)10)8(11)4-12/h2-3,8,12-13H,4,11H2,1H3/t8-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol?
2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol has a molecular weight of 246.10 g/mol, XLogP of 1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol is sourced from PubChem (CID 66515434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).