(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine

C15H15BrN2O2 — CID 104916334

IUPAC(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
SMILESC[C@H](NCc1ccc(Br)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H15BrN2O2/c1-11(12-5-3-2-4-6-12)17-10-13-7-8-14(16)9-15(13)18(19)20/h2-9,11,17H,10H2,1H3/t11-/m0/s1
InChIKeyJZNOSSLTRWMZLB-NSHDSACASA-N
MW335.20 g/mol
LogP4.21
Rot. Bonds5

About (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine

(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine (PubChem CID 104916334) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
PubChem CID104916334
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
SMILESC[C@H](NCc1ccc(Br)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H15BrN2O2/c1-11(12-5-3-2-4-6-12)17-10-13-7-8-14(16)9-15(13)18(19)20/h2-9,11,17H,10H2,1H3/t11-/m0/s1
InChIKeyJZNOSSLTRWMZLB-NSHDSACASA-N
XLogP4.21
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
(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
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
(1R)-1-(3-bromophenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 81371840
(2R)-2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 107862644
2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 114381299
N-[(4-bromo-2-nitrophenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
CID 114381164
4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene
CID 114382465
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
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 106348727

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine (CID 104916334) is (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine is C[C@H](NCc1ccc(Br)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine?
The InChIKey is JZNOSSLTRWMZLB-NSHDSACASA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-11(12-5-3-2-4-6-12)17-10-13-7-8-14(16)9-15(13)18(19)20/h2-9,11,17H,10H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine?
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine has a molecular weight of 335.20 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine is sourced from PubChem (CID 104916334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).