2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile

C16H13ClN4 — CID 63756584

IUPAC2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile
SMILESCn1c(CNc2ccc(Cl)c(C#N)c2)nc2ccccc21
InChIInChI=1S/C16H13ClN4/c1-21-15-5-3-2-4-14(15)20-16(21)10-19-12-6-7-13(17)11(8-12)9-18/h2-8,19H,10H2,1H3
InChIKeyADSILTAQTTYGOR-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.71
Rot. Bonds3

About 2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile

2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile (PubChem CID 63756584) has the molecular formula C16H13ClN4 and a molecular weight of 296.76 g/mol. Its IUPAC name is 2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile
PubChem CID63756584
Molecular FormulaC16H13ClN4
Molecular Weight296.76 g/mol
Exact Mass296.08
IUPAC Name2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile
SMILESCn1c(CNc2ccc(Cl)c(C#N)c2)nc2ccccc21
InChIInChI=1S/C16H13ClN4/c1-21-15-5-3-2-4-14(15)20-16(21)10-19-12-6-7-13(17)11(8-12)9-18/h2-8,19H,10H2,1H3
InChIKeyADSILTAQTTYGOR-UHFFFAOYSA-N
XLogP3.71
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile
CID 63756412
2,6-dichloro-4-[(1-methylbenzimidazol-2-yl)methylamino]phenol
CID 107679286
3,5-dichloro-4-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 107572808
4-[(1-methylbenzimidazol-2-yl)methylamino]benzamide
CID 63757268
6-fluoro-N-[(1-methylbenzimidazol-2-yl)methyl]pyridin-3-amine
CID 103825773
2-chloro-5-[(1-ethylimidazol-2-yl)methylamino]benzonitrile
CID 62357250
2-bromo-5-chloro-4-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 104722911
4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107789172
2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
CID 66411132
2-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]aniline
CID 974484
2-chloro-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzonitrile
CID 43425609
4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile
CID 11034153

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile (CID 63756584) is 2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile is Cn1c(CNc2ccc(Cl)c(C#N)c2)nc2ccccc21.
What is the InChIKey of 2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile?
The InChIKey is ADSILTAQTTYGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4/c1-21-15-5-3-2-4-14(15)20-16(21)10-19-12-6-7-13(17)11(8-12)9-18/h2-8,19H,10H2,1H3.
What are the key properties of 2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile?
2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile has a molecular weight of 296.76 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 63756584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).