1-N-(3H-benzimidazol-5-ylmethyl)-1-N,4-dimethylbenzene-1,2-diamine

C16H18N4 — CID 115125097

IUPAC1-N-(3H-benzimidazol-5-ylmethyl)-1-N,4-dimethylbenzene-1,2-diamine
SMILESCc1ccc(N(C)Cc2ccc3nc[nH]c3c2)c(N)c1
InChIInChI=1S/C16H18N4/c1-11-3-6-16(13(17)7-11)20(2)9-12-4-5-14-15(8-12)19-10-18-14/h3-8,10H,9,17H2,1-2H3,(H,18,19)
InChIKeyGSAWQEBHWXYDGT-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.09
Rot. Bonds3

About 1-N-(3H-benzimidazol-5-ylmethyl)-1-N,4-dimethylbenzene-1,2-diamine

1-N-(3H-benzimidazol-5-ylmethyl)-1-N,4-dimethylbenzene-1,2-diamine (PubChem CID 115125097) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 1-N-(3H-benzimidazol-5-ylmethyl)-1-N,4-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3H-benzimidazol-5-ylmethyl)-1-N,4-dimethylbenzene-1,2-diamine
PubChem CID115125097
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name1-N-(3H-benzimidazol-5-ylmethyl)-1-N,4-dimethylbenzene-1,2-diamine
SMILESCc1ccc(N(C)Cc2ccc3nc[nH]c3c2)c(N)c1
InChIInChI=1S/C16H18N4/c1-11-3-6-16(13(17)7-11)20(2)9-12-4-5-14-15(8-12)19-10-18-14/h3-8,10H,9,17H2,1-2H3,(H,18,19)
InChIKeyGSAWQEBHWXYDGT-UHFFFAOYSA-N
XLogP3.09
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(3H-benzimidazol-5-yl)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115124633
1-N-[(4-fluoro-3-methylphenyl)methyl]-1-N,4-dimethylbenzene-1,2-diamine
CID 115125081
N-(3H-benzimidazol-5-ylmethyl)-N-methylpropan-2-amine
CID 117044066
N-(3H-benzimidazol-5-ylmethyl)-5-bromo-N,4-dimethylpyridin-2-amine
CID 115147182
2-N-(3H-benzimidazol-5-ylmethyl)-2-N-methylpropane-1,2-diamine
CID 117040046
N'-(3H-benzimidazol-5-ylmethyl)-N'-methylbutane-1,4-diamine
CID 115201335
N'-(3H-benzimidazol-5-ylmethyl)-N'-ethylethane-1,2-diamine
CID 103102145
methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate
CID 115232977
1H-benzimidazole;4-methylbenzene-1,2-diamine
CID 174882419
4-fluoro-1-N-methyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 28798518
dibromolead;6-methyl-1H-benzimidazole
CID 175410470
3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanenitrile
CID 115231013

Frequently Asked Questions

What is the IUPAC name of 1-N-(3H-benzimidazol-5-ylmethyl)-1-N,4-dimethylbenzene-1,2-diamine?
The IUPAC name of 1-N-(3H-benzimidazol-5-ylmethyl)-1-N,4-dimethylbenzene-1,2-diamine (CID 115125097) is 1-N-(3H-benzimidazol-5-ylmethyl)-1-N,4-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3H-benzimidazol-5-ylmethyl)-1-N,4-dimethylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(3H-benzimidazol-5-ylmethyl)-1-N,4-dimethylbenzene-1,2-diamine is Cc1ccc(N(C)Cc2ccc3nc[nH]c3c2)c(N)c1.
What is the InChIKey of 1-N-(3H-benzimidazol-5-ylmethyl)-1-N,4-dimethylbenzene-1,2-diamine?
The InChIKey is GSAWQEBHWXYDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-11-3-6-16(13(17)7-11)20(2)9-12-4-5-14-15(8-12)19-10-18-14/h3-8,10H,9,17H2,1-2H3,(H,18,19).
What are the key properties of 1-N-(3H-benzimidazol-5-ylmethyl)-1-N,4-dimethylbenzene-1,2-diamine?
1-N-(3H-benzimidazol-5-ylmethyl)-1-N,4-dimethylbenzene-1,2-diamine has a molecular weight of 266.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3H-benzimidazol-5-ylmethyl)-1-N,4-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 115125097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).