2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetonitrile

C16H14N4 — CID 118235340

IUPAC2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetonitrile
SMILESCn1cnc2ccc(Nc3ccc(CC#N)cc3)cc21
InChIInChI=1S/C16H14N4/c1-20-11-18-15-7-6-14(10-16(15)20)19-13-4-2-12(3-5-13)8-9-17/h2-7,10-11,19H,8H2,1H3
InChIKeyJEEGYULUPUIEQW-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.38
Rot. Bonds3

About 2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetonitrile

2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetonitrile (PubChem CID 118235340) has the molecular formula C16H14N4 and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetonitrile
PubChem CID118235340
Molecular FormulaC16H14N4
Molecular Weight262.32 g/mol
Exact Mass262.12
IUPAC Name2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetonitrile
SMILESCn1cnc2ccc(Nc3ccc(CC#N)cc3)cc21
InChIInChI=1S/C16H14N4/c1-20-11-18-15-7-6-14(10-16(15)20)19-13-4-2-12(3-5-13)8-9-17/h2-7,10-11,19H,8H2,1H3
InChIKeyJEEGYULUPUIEQW-UHFFFAOYSA-N
XLogP3.38
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
2-[4-(4-aminoanilino)phenyl]acetonitrile
CID 62302194
2-[4-(4-fluoroanilino)phenyl]acetonitrile
CID 82537219
2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile
CID 82536552
2-[4-[(6-aminoquinazolin-4-yl)amino]phenyl]acetonitrile
CID 64589511
2-[4-(5-amino-2-methylanilino)phenyl]acetonitrile
CID 62589616
2,2-dimethyl-3-(1-methylbenzimidazol-5-yl)propanenitrile
CID 116927691
2-[4-(1-methylimidazol-2-yl)phenyl]acetonitrile
CID 84774362
2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile
CID 62303544
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
5-[4-(cyanomethyl)anilino]pyridine-2-carboxylic acid
CID 113435915
3-amino-2-[4-(cyanomethyl)anilino]pyridine-4-carbonitrile
CID 82817545

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetonitrile (CID 118235340) is 2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetonitrile is Cn1cnc2ccc(Nc3ccc(CC#N)cc3)cc21.
What is the InChIKey of 2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetonitrile?
The InChIKey is JEEGYULUPUIEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4/c1-20-11-18-15-7-6-14(10-16(15)20)19-13-4-2-12(3-5-13)8-9-17/h2-7,10-11,19H,8H2,1H3.
What are the key properties of 2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetonitrile?
2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetonitrile has a molecular weight of 262.32 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylbenzimidazol-5-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 118235340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).