2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol

C12H18BrNO2 — CID 66515741

IUPAC2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol
SMILESCC(C)(C)c1cc(Br)c(O)c([C@H](N)CO)c1
InChIInChI=1S/C12H18BrNO2/c1-12(2,3)7-4-8(10(14)6-15)11(16)9(13)5-7/h4-5,10,15-16H,6,14H2,1-3H3/t10-/m1/s1
InChIKeyUHVQIAPSYWRRPM-SNVBAGLBSA-N
MW288.19 g/mol
LogP2.44
Rot. Bonds2

About 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol

2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol (PubChem CID 66515741) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol
PubChem CID66515741
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol
SMILESCC(C)(C)c1cc(Br)c(O)c([C@H](N)CO)c1
InChIInChI=1S/C12H18BrNO2/c1-12(2,3)7-4-8(10(14)6-15)11(16)9(13)5-7/h4-5,10,15-16H,6,14H2,1-3H3/t10-/m1/s1
InChIKeyUHVQIAPSYWRRPM-SNVBAGLBSA-N
XLogP2.44
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol 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-(1-amino-2-hydroxyethyl)-6-bromo-4-(trifluoromethyl)phenol
CID 77130561
2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol
CID 66515999
1-amino-1-(3-bromo-5-tert-butyl-2-hydroxyphenyl)pentan-3-one
CID 130349935
2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-ethylphenol
CID 66515348
2-[(1R)-1-amino-2-hydroxyethyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253657
2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-(trifluoromethoxy)phenol
CID 66516297
2-(1-amino-2-hydroxyethyl)-6-bromo-4-(methoxymethyl)phenol
CID 83904365
2-[(1S)-1-amino-2-hydroxyethyl]-4-tert-butylphenol
CID 66514668
(2R)-2-amino-2-(5-tert-butyl-2-chlorophenyl)ethanol
CID 66515156
2-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-6-methylphenol
CID 66515433
2-amino-2-[3-bromo-2-methoxy-5-(trifluoromethyl)phenyl]ethanol
CID 117499018
2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride
CID 170874618

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol?
The IUPAC name of 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol (CID 66515741) is 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol.
What is the SMILES notation for 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol?
The canonical SMILES for 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol is CC(C)(C)c1cc(Br)c(O)c([C@H](N)CO)c1.
What is the InChIKey of 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol?
The InChIKey is UHVQIAPSYWRRPM-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-12(2,3)7-4-8(10(14)6-15)11(16)9(13)5-7/h4-5,10,15-16H,6,14H2,1-3H3/t10-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol?
2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-tert-butylphenol has a molecular weight of 288.19 g/mol, XLogP of 2.44, 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]-6-bromo-4-tert-butylphenol is sourced from PubChem (CID 66515741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).