3-chloro-4-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzonitrile

C16H16ClN3 — CID 102665737

IUPAC3-chloro-4-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzonitrile
SMILESCc1nc2c(n1Cc1ccc(C#N)cc1Cl)CCCC2
InChIInChI=1S/C16H16ClN3/c1-11-19-15-4-2-3-5-16(15)20(11)10-13-7-6-12(9-18)8-14(13)17/h6-8H,2-5,10H2,1H3
InChIKeyLFJAMZPLWNUBHT-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.64
Rot. Bonds2

About 3-chloro-4-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzonitrile

3-chloro-4-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzonitrile (PubChem CID 102665737) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 3-chloro-4-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzonitrile
PubChem CID102665737
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name3-chloro-4-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzonitrile
SMILESCc1nc2c(n1Cc1ccc(C#N)cc1Cl)CCCC2
InChIInChI=1S/C16H16ClN3/c1-11-19-15-4-2-3-5-16(15)20(11)10-13-7-6-12(9-18)8-14(13)17/h6-8H,2-5,10H2,1H3
InChIKeyLFJAMZPLWNUBHT-UHFFFAOYSA-N
XLogP3.64
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,5-dichlorophenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 116626515
3-chloro-4-[(2-methylimidazol-1-yl)methyl]benzonitrile
CID 57314606
1-[(3,5-dimethylphenyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 116626608
3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 102665626
4-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]methyl]benzonitrile
CID 75393110
3-[(2,4-dichlorophenyl)methyl]-2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748058
methyl 3-[(2-chloro-4-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 102668736
3-chloro-4-[(4-methylpyrazol-1-yl)methyl]benzonitrile
CID 102665656
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 116626720
4-fluoro-3-[[3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 131956852
4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile
CID 102665194
4-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481389

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzonitrile (CID 102665737) is 3-chloro-4-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzonitrile is Cc1nc2c(n1Cc1ccc(C#N)cc1Cl)CCCC2.
What is the InChIKey of 3-chloro-4-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzonitrile?
The InChIKey is LFJAMZPLWNUBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-11-19-15-4-2-3-5-16(15)20(11)10-13-7-6-12(9-18)8-14(13)17/h6-8H,2-5,10H2,1H3.
What are the key properties of 3-chloro-4-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzonitrile?
3-chloro-4-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzonitrile has a molecular weight of 285.78 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102665737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).