(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine

C16H18N2O3 — CID 29048125

IUPAC(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
SMILESCOc1ccc(CN[C@@H](C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-12(14-6-4-3-5-7-14)17-11-13-8-9-16(21-2)15(10-13)18(19)20/h3-10,12,17H,11H2,1-2H3/t12-/m0/s1
InChIKeyOZTWVOYCUUPUMW-LBPRGKRZSA-N
MW286.33 g/mol
LogP3.45
Rot. Bonds6

About (1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine

(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine (PubChem CID 29048125) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is (1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
PubChem CID29048125
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
SMILESCOc1ccc(CN[C@@H](C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O3/c1-12(14-6-4-3-5-7-14)17-11-13-8-9-16(21-2)15(10-13)18(19)20/h3-10,12,17H,11H2,1-2H3/t12-/m0/s1
InChIKeyOZTWVOYCUUPUMW-LBPRGKRZSA-N
XLogP3.45
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
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

N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 119126436
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 55257635
(1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid
CID 175721011
3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 103700869
N-[(4-methoxy-3-nitrophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115680188
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine
CID 119126541
N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 61462693
(1R)-N-[[4-methoxy-3-(4-methylphenyl)phenyl]methyl]-1-phenylethanamine
CID 58833177
2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol
CID 139637273

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine (CID 29048125) is (1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine is COc1ccc(CN[C@@H](C)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine?
The InChIKey is OZTWVOYCUUPUMW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12(14-6-4-3-5-7-14)17-11-13-8-9-16(21-2)15(10-13)18(19)20/h3-10,12,17H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine?
(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine has a molecular weight of 286.33 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine is sourced from PubChem (CID 29048125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).