1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole

C15H17ClN2 — CID 105405946

IUPAC1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1ccc(CCl)cc1-n1cnc2c1CCCC2
InChIInChI=1S/C15H17ClN2/c1-11-6-7-12(9-16)8-15(11)18-10-17-13-4-2-3-5-14(13)18/h6-8,10H,2-5,9H2,1H3
InChIKeyKOLFZRQWWGJTBR-UHFFFAOYSA-N
MW260.77 g/mol
LogP3.80
Rot. Bonds2

About 1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole

1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 105405946) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

Compound Name1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole
PubChem CID105405946
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole
SMILESCc1ccc(CCl)cc1-n1cnc2c1CCCC2
InChIInChI=1S/C15H17ClN2/c1-11-6-7-12(9-16)8-15(11)18-10-17-13-4-2-3-5-14(13)18/h6-8,10H,2-5,9H2,1H3
InChIKeyKOLFZRQWWGJTBR-UHFFFAOYSA-N
XLogP3.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole?
The IUPAC name of 1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole (CID 105405946) is 1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole.
What is the SMILES notation for 1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole?
The canonical SMILES for 1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole is Cc1ccc(CCl)cc1-n1cnc2c1CCCC2.
What is the InChIKey of 1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole?
The InChIKey is KOLFZRQWWGJTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2/c1-11-6-7-12(9-16)8-15(11)18-10-17-13-4-2-3-5-14(13)18/h6-8,10H,2-5,9H2,1H3.
What are the key properties of 1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole?
1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 260.77 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-2-methylphenyl]-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 105405946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).