1-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]cyclopropane-1-carbonitrile

C13H14N4 — CID 115242005

IUPAC1-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]cyclopropane-1-carbonitrile
SMILESCc1nc2ccc(NCC3(C#N)CC3)cc2[nH]1
InChIInChI=1S/C13H14N4/c1-9-16-11-3-2-10(6-12(11)17-9)15-8-13(7-14)4-5-13/h2-3,6,15H,4-5,8H2,1H3,(H,16,17)
InChIKeyHJEJENTVFCMNPB-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.59
Rot. Bonds3

About 1-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]cyclopropane-1-carbonitrile

1-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]cyclopropane-1-carbonitrile (PubChem CID 115242005) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]cyclopropane-1-carbonitrile
PubChem CID115242005
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name1-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]cyclopropane-1-carbonitrile
SMILESCc1nc2ccc(NCC3(C#N)CC3)cc2[nH]1
InChIInChI=1S/C13H14N4/c1-9-16-11-3-2-10(6-12(11)17-9)15-8-13(7-14)4-5-13/h2-3,6,15H,4-5,8H2,1H3,(H,16,17)
InChIKeyHJEJENTVFCMNPB-UHFFFAOYSA-N
XLogP2.59
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]cyclopropane-1-carbonitrile (CID 115242005) is 1-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]cyclopropane-1-carbonitrile is Cc1nc2ccc(NCC3(C#N)CC3)cc2[nH]1.
What is the InChIKey of 1-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is HJEJENTVFCMNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-9-16-11-3-2-10(6-12(11)17-9)15-8-13(7-14)4-5-13/h2-3,6,15H,4-5,8H2,1H3,(H,16,17).
What are the key properties of 1-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]cyclopropane-1-carbonitrile?
1-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 115242005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).