2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile

C15H18ClN3O — CID 104719787

IUPAC2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile
SMILESCOCC(C(C)C)n1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C15H18ClN3O/c1-10(2)13(9-20-3)19-12-6-4-5-11(8-17)15(12)18-14(19)7-16/h4-6,10,13H,7,9H2,1-3H3
InChIKeyPQILGDUDPWYZNS-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.49
Rot. Bonds5

About 2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile

2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile (PubChem CID 104719787) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile
PubChem CID104719787
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile
SMILESCOCC(C(C)C)n1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C15H18ClN3O/c1-10(2)13(9-20-3)19-12-6-4-5-11(8-17)15(12)18-14(19)7-16/h4-6,10,13H,7,9H2,1-3H3
InChIKeyPQILGDUDPWYZNS-UHFFFAOYSA-N
XLogP3.49
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile
CID 104719189
2-(chloromethyl)-1-[4-(dimethylamino)butan-2-yl]benzimidazole-4-carbonitrile
CID 104719527
2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
ethyl 2-[2-(chloromethyl)-4-cyanobenzimidazol-1-yl]propanoate
CID 104719511
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
CID 102699503
4-chloro-2-(2-chloroethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole
CID 104838313
2-(chloromethyl)-1-octan-2-ylbenzimidazole-4-carbonitrile
CID 104719500
2-(chloromethyl)-1-(1-pyrrolidin-1-ylpropan-2-yl)benzimidazole-4-carbonitrile
CID 104719490
2-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
2-(chloromethyl)-1-(1-pyridin-3-ylethyl)benzimidazole-4-carbonitrile
CID 104719380
2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
CID 104719749

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile (CID 104719787) is 2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile is COCC(C(C)C)n1c(CCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile?
The InChIKey is PQILGDUDPWYZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-10(2)13(9-20-3)19-12-6-4-5-11(8-17)15(12)18-14(19)7-16/h4-6,10,13H,7,9H2,1-3H3.
What are the key properties of 2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile has a molecular weight of 291.78 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).