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

C15H15ClN2O2 — CID 115280467

IUPAC1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
SMILESCc1cccc(CNCc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15ClN2O2/c1-11-3-2-4-12(7-11)9-17-10-13-5-6-14(16)15(8-13)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyORERSMXAKORMKN-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.85
Rot. Bonds5

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

1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine (PubChem CID 115280467) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
PubChem CID115280467
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
SMILESCc1cccc(CNCc2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H15ClN2O2/c1-11-3-2-4-12(7-11)9-17-10-13-5-6-14(16)15(8-13)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyORERSMXAKORMKN-UHFFFAOYSA-N
XLogP3.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.85
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

1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine
CID 78916588
(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 115558198
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704
2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline
CID 62084425
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 115558178
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
CID 81301563
N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115603094
1-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 28664098
1-chloro-4-[(4-methylphenyl)methyl]-2-nitrobenzene
CID 59408136
N-[(2-chlorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222892
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
N-[(2-chloro-6-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 63746803

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine (CID 115280467) is 1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine is Cc1cccc(CNCc2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine?
The InChIKey is ORERSMXAKORMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-11-3-2-4-12(7-11)9-17-10-13-5-6-14(16)15(8-13)18(19)20/h2-8,17H,9-10H2,1H3.
What are the key properties of 1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine?
1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine has a molecular weight of 290.75 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine is sourced from PubChem (CID 115280467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).