(2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol

C15H15BrN2O3 — CID 103922975

IUPAC(2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
SMILESO=[N+]([O-])c1ccc(Br)cc1CN[C@H](CO)c1ccccc1
InChIInChI=1S/C15H15BrN2O3/c16-13-6-7-15(18(20)21)12(8-13)9-17-14(10-19)11-4-2-1-3-5-11/h1-8,14,17,19H,9-10H2/t14-/m1/s1
InChIKeyFQYIXZSJMHWMNP-CQSZACIVSA-N
MW351.20 g/mol
LogP3.18
Rot. Bonds6

About (2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol

(2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol (PubChem CID 103922975) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
PubChem CID103922975
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name(2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
SMILESO=[N+]([O-])c1ccc(Br)cc1CN[C@H](CO)c1ccccc1
InChIInChI=1S/C15H15BrN2O3/c16-13-6-7-15(18(20)21)12(8-13)9-17-14(10-19)11-4-2-1-3-5-11/h1-8,14,17,19H,9-10H2/t14-/m1/s1
InChIKeyFQYIXZSJMHWMNP-CQSZACIVSA-N
XLogP3.18
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol 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

(2R)-2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 107862644
2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 114381299
4-bromo-2-(2-chloro-2-phenylethyl)-1-nitrobenzene
CID 65342405
(2R)-2-[(4-bromo-2-chlorophenyl)methylamino]-2-phenylethanol
CID 103766322
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-1-amine
CID 62305224
2-[(2-bromophenyl)methylamino]-2-phenylethanol
CID 6613037
2-[(5-bromo-2-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107851041
N-[(2-nitrophenyl)methyl]-1,2-diphenylethanamine
CID 2851831
3-[(2-nitrophenyl)methylamino]-3-phenylpropanenitrile
CID 62778720
(2R)-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-phenylethanol
CID 103766342

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol?
The IUPAC name of (2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol (CID 103922975) is (2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol is O=[N+]([O-])c1ccc(Br)cc1CN[C@H](CO)c1ccccc1.
What is the InChIKey of (2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol?
The InChIKey is FQYIXZSJMHWMNP-CQSZACIVSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c16-13-6-7-15(18(20)21)12(8-13)9-17-14(10-19)11-4-2-1-3-5-11/h1-8,14,17,19H,9-10H2/t14-/m1/s1.
What are the key properties of (2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol?
(2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol has a molecular weight of 351.20 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol is sourced from PubChem (CID 103922975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).