4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine

C13H16N2S — CID 117041305

IUPAC4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
SMILESCc1ccsc1CN(C)c1ccc(N)cc1
InChIInChI=1S/C13H16N2S/c1-10-7-8-16-13(10)9-15(2)12-5-3-11(14)4-6-12/h3-8H,9,14H2,1-2H3
InChIKeyIGSJUGBMZPOMOR-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.28
Rot. Bonds3

About 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine

4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine (PubChem CID 117041305) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
PubChem CID117041305
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
SMILESCc1ccsc1CN(C)c1ccc(N)cc1
InChIInChI=1S/C13H16N2S/c1-10-7-8-16-13(10)9-15(2)12-5-3-11(14)4-6-12/h3-8H,9,14H2,1-2H3
InChIKeyIGSJUGBMZPOMOR-UHFFFAOYSA-N
XLogP3.28
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-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

4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine
CID 22486426
4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine
CID 115125246
4-N-methyl-4-N-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 28894681
N,4,6-trimethyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-2-amine
CID 78848600
2-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 60718810
4-amino-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]thiophene-2-carboxamide
CID 61106846
1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]butane-1,3-diamine
CID 115199472
2-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile
CID 115129522
3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-1-ol
CID 115216990
4-N-methyl-4-N-(pyrimidin-2-ylmethyl)benzene-1,4-diamine
CID 62699938
1,3-dimethyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 115169307
2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile
CID 115130337

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine (CID 117041305) is 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine is Cc1ccsc1CN(C)c1ccc(N)cc1.
What is the InChIKey of 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine?
The InChIKey is IGSJUGBMZPOMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-10-7-8-16-13(10)9-15(2)12-5-3-11(14)4-6-12/h3-8H,9,14H2,1-2H3.
What are the key properties of 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine?
4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine has a molecular weight of 232.35 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 117041305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).