2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile

C12H14N4 — CID 115130903

IUPAC2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile
SMILESCc1nc2cc(N(C)CC#N)ccc2n1C
InChIInChI=1S/C12H14N4/c1-9-14-11-8-10(15(2)7-6-13)4-5-12(11)16(9)3/h4-5,8H,7H2,1-3H3
InChIKeyLQCVHJPWDMYROP-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.84
Rot. Bonds2

About 2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile

2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile (PubChem CID 115130903) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile
PubChem CID115130903
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile
SMILESCc1nc2cc(N(C)CC#N)ccc2n1C
InChIInChI=1S/C12H14N4/c1-9-14-11-8-10(15(2)7-6-13)4-5-12(11)16(9)3/h4-5,8H,7H2,1-3H3
InChIKeyLQCVHJPWDMYROP-UHFFFAOYSA-N
XLogP1.84
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,2-dimethylbenzimidazol-5-yl)-N',2-dimethylpropane-1,3-diamine
CID 115198422
1-amino-3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]propan-2-ol
CID 115121284
4-(1,2-dimethylbenzimidazol-5-yl)-4-oxobutanenitrile
CID 116862122
1-(1,2-dimethylbenzimidazol-5-yl)-N,N-dimethylmethanamine
CID 117043705
1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242408
3-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]butanoic acid
CID 117042147
2-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]acetonitrile
CID 115130898
2-cyano-N-(1,2-dimethylbenzimidazol-5-yl)acetamide
CID 115172919
1,2-dimethylbenzimidazole-5-thiol
CID 83529809
2-(3-chloro-N,4-dimethylanilino)acetonitrile
CID 82112115
2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]propanenitrile
CID 115130198
2-(2,3-dimethylbenzimidazol-5-yl)acetonitrile
CID 84769737

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile?
The IUPAC name of 2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile (CID 115130903) is 2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile.
What is the SMILES notation for 2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile?
The canonical SMILES for 2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile is Cc1nc2cc(N(C)CC#N)ccc2n1C.
What is the InChIKey of 2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile?
The InChIKey is LQCVHJPWDMYROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-9-14-11-8-10(15(2)7-6-13)4-5-12(11)16(9)3/h4-5,8H,7H2,1-3H3.
What are the key properties of 2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile?
2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile has a molecular weight of 214.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile is sourced from PubChem (CID 115130903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).