2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile

C15H17ClN4 — CID 104715486

IUPAC2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile
SMILESCN1CCC(Cn2c(CCl)nc3ccc(C#N)cc32)C1
InChIInChI=1S/C15H17ClN4/c1-19-5-4-12(9-19)10-20-14-6-11(8-17)2-3-13(14)18-15(20)7-16/h2-3,6,12H,4-5,7,9-10H2,1H3
InChIKeyYTPKSWHVRSQTFQ-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.60
Rot. Bonds3

About 2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile

2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile (PubChem CID 104715486) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile
PubChem CID104715486
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile
SMILESCN1CCC(Cn2c(CCl)nc3ccc(C#N)cc32)C1
InChIInChI=1S/C15H17ClN4/c1-19-5-4-12(9-19)10-20-14-6-11(8-17)2-3-13(14)18-15(20)7-16/h2-3,6,12H,4-5,7,9-10H2,1H3
InChIKeyYTPKSWHVRSQTFQ-UHFFFAOYSA-N
XLogP2.60
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.60
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)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile
CID 113444574
6-chloro-2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole
CID 115471136
2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile
CID 107297311
2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile
CID 104719425
2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 106004953
2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66081257
2-(cyclopropylmethyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712508
2-(2-chloroethyl)-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715900
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole
CID 66086549
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66086361
2-(chloromethyl)-5-methoxy-3-[(1-methylpiperidin-3-yl)methyl]imidazo[4,5-b]pyridine
CID 115322890
5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole
CID 60855956

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile (CID 104715486) is 2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile is CN1CCC(Cn2c(CCl)nc3ccc(C#N)cc32)C1.
What is the InChIKey of 2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile?
The InChIKey is YTPKSWHVRSQTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-19-5-4-12(9-19)10-20-14-6-11(8-17)2-3-13(14)18-15(20)7-16/h2-3,6,12H,4-5,7,9-10H2,1H3.
What are the key properties of 2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile?
2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile has a molecular weight of 288.78 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).