2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol

C15H15BrN2O3 — CID 114381299

IUPAC2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
SMILESO=[N+]([O-])c1cc(Br)ccc1CNC(CO)c1ccccc1
InChIInChI=1S/C15H15BrN2O3/c16-13-7-6-12(15(8-13)18(20)21)9-17-14(10-19)11-4-2-1-3-5-11/h1-8,14,17,19H,9-10H2
InChIKeyYEQZZQCUWPPWMQ-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.18
Rot. Bonds6

About 2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol

2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol (PubChem CID 114381299) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol.

Molecular Properties

Compound Name2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
PubChem CID114381299
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
SMILESO=[N+]([O-])c1cc(Br)ccc1CNC(CO)c1ccccc1
InChIInChI=1S/C15H15BrN2O3/c16-13-7-6-12(15(8-13)18(20)21)9-17-14(10-19)11-4-2-1-3-5-11/h1-8,14,17,19H,9-10H2
InChIKeyYEQZZQCUWPPWMQ-UHFFFAOYSA-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'}

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Related Compounds

(2R)-2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 107862644
(2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 103922975
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
(2R)-2-[(4-bromo-2-chlorophenyl)methylamino]-2-phenylethanol
CID 103766322
2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 106187364
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 106348727
3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol
CID 114381554
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 104916357
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104916353
3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol
CID 114382423
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202039

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol?
The IUPAC name of 2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol (CID 114381299) is 2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol.
What is the SMILES notation for 2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol?
The canonical SMILES for 2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol is O=[N+]([O-])c1cc(Br)ccc1CNC(CO)c1ccccc1.
What is the InChIKey of 2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol?
The InChIKey is YEQZZQCUWPPWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c16-13-7-6-12(15(8-13)18(20)21)9-17-14(10-19)11-4-2-1-3-5-11/h1-8,14,17,19H,9-10H2.
What are the key properties of 2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol?
2-[(4-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 2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol is sourced from PubChem (CID 114381299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).