1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine

C14H15N3O2 — CID 80755397

IUPAC1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(Nc2cccc(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2/c1-10-5-3-6-11(9-10)16-13-8-4-7-12(15-2)14(13)17(18)19/h3-9,15-16H,1-2H3
InChIKeyGRFNJBRQGXJAAU-UHFFFAOYSA-N
MW257.29 g/mol
LogP3.69
Rot. Bonds4

About 1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine

1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine (PubChem CID 80755397) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine
PubChem CID80755397
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(Nc2cccc(C)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2/c1-10-5-3-6-11(9-10)16-13-8-4-7-12(15-2)14(13)17(18)19/h3-9,15-16H,1-2H3
InChIKeyGRFNJBRQGXJAAU-UHFFFAOYSA-N
XLogP3.69
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.69
H-Bond Donors ≤ 52
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 1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine 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

3-N-(4-bromo-3-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80842400
3-(3-methylanilino)-2-nitrobenzonitrile
CID 122428943
3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80768624
3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 107623575
1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
CID 80803787
3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80828041
3-N-(2-bromo-4-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80755297
N-methyl-2,3-dinitroaniline
CID 12620251
N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline
CID 63549745
3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80850965
3-hydrazinyl-N-(3-methylsulfanylphenyl)-2-nitroaniline
CID 80930417
3-chloro-N-(3-chlorophenyl)-2-nitroaniline
CID 113459239

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine (CID 80755397) is 1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine is CNc1cccc(Nc2cccc(C)c2)c1[N+](=O)[O-].
What is the InChIKey of 1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine?
The InChIKey is GRFNJBRQGXJAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10-5-3-6-11(9-10)16-13-8-4-7-12(15-2)14(13)17(18)19/h3-9,15-16H,1-2H3.
What are the key properties of 1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine?
1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine has a molecular weight of 257.29 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80755397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).