4-N-(2-methyl-3H-benzimidazol-5-yl)benzene-1,4-diamine

C14H14N4 — CID 12730721

IUPAC4-N-(2-methyl-3H-benzimidazol-5-yl)benzene-1,4-diamine
SMILESCc1nc2ccc(Nc3ccc(N)cc3)cc2[nH]1
InChIInChI=1S/C14H14N4/c1-9-16-13-7-6-12(8-14(13)17-9)18-11-4-2-10(15)3-5-11/h2-8,18H,15H2,1H3,(H,16,17)
InChIKeyATOOVOZUMQAQBU-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.20
Rot. Bonds2

About 4-N-(2-methyl-3H-benzimidazol-5-yl)benzene-1,4-diamine

4-N-(2-methyl-3H-benzimidazol-5-yl)benzene-1,4-diamine (PubChem CID 12730721) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-N-(2-methyl-3H-benzimidazol-5-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-methyl-3H-benzimidazol-5-yl)benzene-1,4-diamine
PubChem CID12730721
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name4-N-(2-methyl-3H-benzimidazol-5-yl)benzene-1,4-diamine
SMILESCc1nc2ccc(Nc3ccc(N)cc3)cc2[nH]1
InChIInChI=1S/C14H14N4/c1-9-16-13-7-6-12(8-14(13)17-9)18-11-4-2-10(15)3-5-11/h2-8,18H,15H2,1H3,(H,16,17)
InChIKeyATOOVOZUMQAQBU-UHFFFAOYSA-N
XLogP3.20
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-N-(2-methyl-3H-benzimidazol-5-yl)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

1-methyl-2-(2-methyl-3H-benzimidazol-5-yl)hydrazine
CID 170206143
2,2-dimethyl-N'-(2-methyl-3H-benzimidazol-5-yl)propane-1,3-diamine
CID 115199843
3-methyl-1-N-(2-methyl-3H-benzimidazol-5-yl)butane-1,3-diamine
CID 115200406
(2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 79024217
N-(2-methyl-3H-benzimidazol-5-yl)ethanesulfonamide
CID 64584356
4-N-(2,6-dimethyl-4-pyridinyl)benzene-1,4-diamine
CID 157044242
2-methyl-6-propan-2-yl-1H-benzimidazole
CID 21069154
2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine
CID 64630141
2,2-difluoro-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 103515060
1-bromo-N-(2-methyl-3H-benzimidazol-5-yl)methanesulfonamide
CID 83084672
4-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]-N-methylaniline
CID 116936897
N-(3-methoxybutan-2-yl)-2-methyl-3H-benzimidazol-5-amine
CID 115929031

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methyl-3H-benzimidazol-5-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-(2-methyl-3H-benzimidazol-5-yl)benzene-1,4-diamine (CID 12730721) is 4-N-(2-methyl-3H-benzimidazol-5-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(2-methyl-3H-benzimidazol-5-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(2-methyl-3H-benzimidazol-5-yl)benzene-1,4-diamine is Cc1nc2ccc(Nc3ccc(N)cc3)cc2[nH]1.
What is the InChIKey of 4-N-(2-methyl-3H-benzimidazol-5-yl)benzene-1,4-diamine?
The InChIKey is ATOOVOZUMQAQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4/c1-9-16-13-7-6-12(8-14(13)17-9)18-11-4-2-10(15)3-5-11/h2-8,18H,15H2,1H3,(H,16,17).
What are the key properties of 4-N-(2-methyl-3H-benzimidazol-5-yl)benzene-1,4-diamine?
4-N-(2-methyl-3H-benzimidazol-5-yl)benzene-1,4-diamine has a molecular weight of 238.29 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methyl-3H-benzimidazol-5-yl)benzene-1,4-diamine is sourced from PubChem (CID 12730721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).