4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline

C22H20ClN3 — CID 92635754

IUPAC4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline
SMILESCc1cc2nc(-c3ccc(N)cc3)n(Cc3ccc(Cl)cc3)c2cc1C
InChIInChI=1S/C22H20ClN3/c1-14-11-20-21(12-15(14)2)26(13-16-3-7-18(23)8-4-16)22(25-20)17-5-9-19(24)10-6-17/h3-12H,13,24H2,1-2H3
InChIKeyILFIKHGVPSFZAJ-UHFFFAOYSA-N
MW361.88 g/mol
LogP5.60
Rot. Bonds3

About 4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline

4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline (PubChem CID 92635754) has the molecular formula C22H20ClN3 and a molecular weight of 361.88 g/mol. Its IUPAC name is 4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline.

Molecular Properties

Compound Name4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline
PubChem CID92635754
Molecular FormulaC22H20ClN3
Molecular Weight361.88 g/mol
Exact Mass361.13
IUPAC Name4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline
SMILESCc1cc2nc(-c3ccc(N)cc3)n(Cc3ccc(Cl)cc3)c2cc1C
InChIInChI=1S/C22H20ClN3/c1-14-11-20-21(12-15(14)2)26(13-16-3-7-18(23)8-4-16)22(25-20)17-5-9-19(24)10-6-17/h3-12H,13,24H2,1-2H3
InChIKeyILFIKHGVPSFZAJ-UHFFFAOYSA-N
XLogP5.60
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.88
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-2-(4-methylphenyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 25128386
2-[2-(4-chlorophenyl)-5,6-dimethylbenzimidazol-1-yl]ethanamine
CID 82145276
2-(4-chlorophenyl)-1-ethylbenzimidazol-5-amine
CID 83813225
2-[2-(4-aminophenyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
CID 71683625
1-[(4-chlorophenyl)methyl]-2-ethenyl-5,6-dimethylbenzimidazole
CID 90769380
4-[5,6-dimethyl-1-(3-phenylpropyl)benzimidazol-2-yl]aniline
CID 92635779
4-[(5,6-dichloro-2-methylbenzimidazol-1-yl)methyl]aniline
CID 94756819
4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]aniline
CID 92629103
5,6-dichloro-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]benzimidazole
CID 163409698
1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 59172275
1-[(4-chlorophenyl)methyl]-5-phenylmethoxy-2-(4-phenylphenyl)benzimidazole
CID 170765439
1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[(E)-2-(3-methylfuran-2-yl)ethenyl]benzimidazole
CID 70852879

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline?
The IUPAC name of 4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline (CID 92635754) is 4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline.
What is the SMILES notation for 4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline?
The canonical SMILES for 4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline is Cc1cc2nc(-c3ccc(N)cc3)n(Cc3ccc(Cl)cc3)c2cc1C.
What is the InChIKey of 4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline?
The InChIKey is ILFIKHGVPSFZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3/c1-14-11-20-21(12-15(14)2)26(13-16-3-7-18(23)8-4-16)22(25-20)17-5-9-19(24)10-6-17/h3-12H,13,24H2,1-2H3.
What are the key properties of 4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline?
4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline has a molecular weight of 361.88 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline is sourced from PubChem (CID 92635754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).