3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine

C17H22N2 — CID 117040974

IUPAC3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine
SMILESCc1cc(C)c(CN(C)c2cccc(N)c2)cc1C
InChIInChI=1S/C17H22N2/c1-12-8-14(3)15(9-13(12)2)11-19(4)17-7-5-6-16(18)10-17/h5-10H,11,18H2,1-4H3
InChIKeyDSTNWIGFPACBPM-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.83
Rot. Bonds3

About 3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine

3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine (PubChem CID 117040974) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine
PubChem CID117040974
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine
SMILESCc1cc(C)c(CN(C)c2cccc(N)c2)cc1C
InChIInChI=1S/C17H22N2/c1-12-8-14(3)15(9-13(12)2)11-19(4)17-7-5-6-16(18)10-17/h5-10H,11,18H2,1-4H3
InChIKeyDSTNWIGFPACBPM-UHFFFAOYSA-N
XLogP3.83
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-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

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine (CID 117040974) is 3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine is Cc1cc(C)c(CN(C)c2cccc(N)c2)cc1C.
What is the InChIKey of 3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine?
The InChIKey is DSTNWIGFPACBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-12-8-14(3)15(9-13(12)2)11-19(4)17-7-5-6-16(18)10-17/h5-10H,11,18H2,1-4H3.
What are the key properties of 3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine?
3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine has a molecular weight of 254.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 117040974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).