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

C13H16N4 — CID 115130198

IUPAC2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]propanenitrile
SMILESCc1nc2cc(CNC(C)C#N)ccc2n1C
InChIInChI=1S/C13H16N4/c1-9(7-14)15-8-11-4-5-13-12(6-11)16-10(2)17(13)3/h4-6,9,15H,8H2,1-3H3
InChIKeyBTLGMHMAZMNETQ-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.88
Rot. Bonds3

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

2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]propanenitrile (PubChem CID 115130198) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]propanenitrile
PubChem CID115130198
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]propanenitrile
SMILESCc1nc2cc(CNC(C)C#N)ccc2n1C
InChIInChI=1S/C13H16N4/c1-9(7-14)15-8-11-4-5-13-12(6-11)16-10(2)17(13)3/h4-6,9,15H,8H2,1-3H3
InChIKeyBTLGMHMAZMNETQ-UHFFFAOYSA-N
XLogP1.88
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,2-dimethylbenzimidazol-5-yl)-N-[(1,4,5-trimethylimidazol-2-yl)methyl]methanamine
CID 131921133
1-N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-2-methylpropane-1,2-diamine
CID 115135940
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]cyclobutanamine
CID 82495021
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-2-ethylbutanamide
CID 110785953
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-2-ethoxypropanamide
CID 119059423
1-(1,2-dimethylbenzimidazol-5-yl)-N,N-dimethylmethanamine
CID 117043705
2-(1,2-dimethylbenzimidazol-5-yl)ethanamine
CID 82255152
1-[2-(1,2-dimethylbenzimidazol-5-yl)ethyl]-3-propan-2-ylurea
CID 110776234
3-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 115135338
methyl 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]-2-oxoacetate
CID 115142414
1-benzyl-3-[(1,2-dimethylbenzimidazol-5-yl)methyl]urea
CID 110775488
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 90652658

Frequently Asked Questions

What is the IUPAC name of 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]propanenitrile?
The IUPAC name of 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]propanenitrile (CID 115130198) is 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]propanenitrile.
What is the SMILES notation for 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]propanenitrile?
The canonical SMILES for 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]propanenitrile is Cc1nc2cc(CNC(C)C#N)ccc2n1C.
What is the InChIKey of 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]propanenitrile?
The InChIKey is BTLGMHMAZMNETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-9(7-14)15-8-11-4-5-13-12(6-11)16-10(2)17(13)3/h4-6,9,15H,8H2,1-3H3.
What are the key properties of 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]propanenitrile?
2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]propanenitrile has a molecular weight of 228.30 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,2-dimethylbenzimidazol-5-yl)methylamino]propanenitrile is sourced from PubChem (CID 115130198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).