3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile

C15H13N3O2 — CID 43508998

IUPAC3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
SMILESCc1c(CNc2cccc(C#N)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O2/c1-11-13(5-3-7-15(11)18(19)20)10-17-14-6-2-4-12(8-14)9-16/h2-8,17H,10H2,1H3
InChIKeyJWNLOPMDWFJHAE-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.39
Rot. Bonds4

About 3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile

3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile (PubChem CID 43508998) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
PubChem CID43508998
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
SMILESCc1c(CNc2cccc(C#N)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O2/c1-11-13(5-3-7-15(11)18(19)20)10-17-14-6-2-4-12(8-14)9-16/h2-8,17H,10H2,1H3
InChIKeyJWNLOPMDWFJHAE-UHFFFAOYSA-N
XLogP3.39
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.39
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'}

Analyze 3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43509010
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline
CID 103696951
3-iodo-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509056
3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509001
3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509012
N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline
CID 43509053
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43762516
4-chloro-3-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 107266038
2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509006
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile?
The IUPAC name of 3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile (CID 43508998) is 3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile?
The canonical SMILES for 3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile is Cc1c(CNc2cccc(C#N)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile?
The InChIKey is JWNLOPMDWFJHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-11-13(5-3-7-15(11)18(19)20)10-17-14-6-2-4-12(8-14)9-16/h2-8,17H,10H2,1H3.
What are the key properties of 3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile?
3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile has a molecular weight of 267.29 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile is sourced from PubChem (CID 43508998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).