1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine

C16H18N2O3 — CID 60777643

IUPAC1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
SMILESCOc1ccc(CNCc2ccccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C16H18N2O3/c1-12-9-13(7-8-16(12)21-2)10-17-11-14-5-3-4-6-15(14)18(19)20/h3-9,17H,10-11H2,1-2H3
InChIKeyOELNGNTUVUXPRO-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.20
Rot. Bonds6

About 1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine

1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine (PubChem CID 60777643) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
PubChem CID60777643
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
SMILESCOc1ccc(CNCc2ccccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C16H18N2O3/c1-12-9-13(7-8-16(12)21-2)10-17-11-14-5-3-4-6-15(14)18(19)20/h3-9,17H,10-11H2,1-2H3
InChIKeyOELNGNTUVUXPRO-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60663527
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
1-(6-methoxy-3-pyridinyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 28712735
N-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)methanamine;oxalic acid
CID 17367692
N-[(5-fluoro-2-methylphenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 115967957
N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 64680079
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 119123536
1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 103114587
N-[(2-chlorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222892
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961
4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline
CID 79753179
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-4-nitroaniline
CID 82865308

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine (CID 60777643) is 1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine is COc1ccc(CNCc2ccccc2[N+](=O)[O-])cc1C.
What is the InChIKey of 1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine?
The InChIKey is OELNGNTUVUXPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12-9-13(7-8-16(12)21-2)10-17-11-14-5-3-4-6-15(14)18(19)20/h3-9,17H,10-11H2,1-2H3.
What are the key properties of 1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine?
1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine has a molecular weight of 286.33 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 60777643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).