1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile

C16H20N4 — CID 115242408

IUPAC1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile
SMILESCc1nc2cc(CN(C)CC3(C#N)CC3)ccc2n1C
InChIInChI=1S/C16H20N4/c1-12-18-14-8-13(4-5-15(14)20(12)3)9-19(2)11-16(10-17)6-7-16/h4-5,8H,6-7,9,11H2,1-3H3
InChIKeyXXYUNZJDDSKHIY-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.62
Rot. Bonds4

About 1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile

1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile (PubChem CID 115242408) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile
PubChem CID115242408
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile
SMILESCc1nc2cc(CN(C)CC3(C#N)CC3)ccc2n1C
InChIInChI=1S/C16H20N4/c1-12-18-14-8-13(4-5-15(14)20(12)3)9-19(2)11-16(10-17)6-7-16/h4-5,8H,6-7,9,11H2,1-3H3
InChIKeyXXYUNZJDDSKHIY-UHFFFAOYSA-N
XLogP2.62
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,2-dimethylbenzimidazol-5-yl)-N,N-dimethylmethanamine
CID 117043705
1-[[methyl-[2-(1-methylbenzimidazol-5-yl)ethyl]amino]methyl]cyclopropane-1-carbonitrile
CID 115242609
2-[(1,2-dimethylbenzimidazol-5-yl)-methylamino]acetonitrile
CID 115130903
2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]propanenitrile
CID 115130198
2-(1,2-dimethylbenzimidazol-5-yl)ethanamine
CID 82255152
1-[(1,2-dimethylbenzimidazol-5-yl)-(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958696
1-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclobutane-1-carbonitrile
CID 116943729
1-[[methyl(thiophen-2-ylmethyl)amino]methyl]cyclopropane-1-carbonitrile
CID 115242334
1-[[(2,5-difluorophenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245356
2-(2,3-dimethylbenzimidazol-5-yl)acetonitrile
CID 84769737
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]cyclobutanamine
CID 82495021
N-[2-(1,2-dimethylbenzimidazol-5-yl)ethyl]propan-1-amine
CID 95419153

Frequently Asked Questions

What is the IUPAC name of 1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile (CID 115242408) is 1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile is Cc1nc2cc(CN(C)CC3(C#N)CC3)ccc2n1C.
What is the InChIKey of 1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is XXYUNZJDDSKHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-12-18-14-8-13(4-5-15(14)20(12)3)9-19(2)11-16(10-17)6-7-16/h4-5,8H,6-7,9,11H2,1-3H3.
What are the key properties of 1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile?
1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 268.36 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1,2-dimethylbenzimidazol-5-yl)methyl-methylamino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 115242408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).