4-(4-chloro-6-methyl-1H-benzimidazol-2-yl)aniline

C14H12ClN3 — CID 84636861

IUPAC4-(4-chloro-6-methyl-1H-benzimidazol-2-yl)aniline
SMILESCc1cc(Cl)c2nc(-c3ccc(N)cc3)[nH]c2c1
InChIInChI=1S/C14H12ClN3/c1-8-6-11(15)13-12(7-8)17-14(18-13)9-2-4-10(16)5-3-9/h2-7H,16H2,1H3,(H,17,18)
InChIKeyAIWZVPPTFFCXHF-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.77
Rot. Bonds1

About 4-(4-chloro-6-methyl-1H-benzimidazol-2-yl)aniline

4-(4-chloro-6-methyl-1H-benzimidazol-2-yl)aniline (PubChem CID 84636861) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 4-(4-chloro-6-methyl-1H-benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name4-(4-chloro-6-methyl-1H-benzimidazol-2-yl)aniline
PubChem CID84636861
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name4-(4-chloro-6-methyl-1H-benzimidazol-2-yl)aniline
SMILESCc1cc(Cl)c2nc(-c3ccc(N)cc3)[nH]c2c1
InChIInChI=1S/C14H12ClN3/c1-8-6-11(15)13-12(7-8)17-14(18-13)9-2-4-10(16)5-3-9/h2-7H,16H2,1H3,(H,17,18)
InChIKeyAIWZVPPTFFCXHF-UHFFFAOYSA-N
XLogP3.77
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(4-fluorophenyl)-6-methyl-1H-benzimidazole
CID 91686424
6-bromo-4-chloro-2-(4-methylphenyl)-1H-benzimidazole
CID 91686337
2-(3,4-dichlorophenyl)-4,6-dimethyl-1H-benzimidazole
CID 56773183
4,6-dimethyl-2-(4-propan-2-ylphenyl)-1H-benzimidazole
CID 56773162
methane;4-(6-methyl-1H-benzimidazol-2-yl)aniline
CID 159476815
4-(6-bromo-4-chloro-1H-benzimidazol-2-yl)-3-chloroaniline
CID 91686539
2-(4-fluorophenyl)-4,6-dimethyl-1H-benzimidazole
CID 56773179
2-[4-(chloromethyl)phenyl]-4,6-dimethyl-1H-benzimidazole
CID 82946949
4,7-dichloro-2-(3,5-dimethylphenyl)-1H-benzimidazole
CID 95909526
4-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline
CID 14641349
3-bromo-5-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline
CID 82947637
6-methyl-2-(4-methylphenyl)-1H-benzimidazole-4-carboxylic acid
CID 91318855

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-6-methyl-1H-benzimidazol-2-yl)aniline?
The IUPAC name of 4-(4-chloro-6-methyl-1H-benzimidazol-2-yl)aniline (CID 84636861) is 4-(4-chloro-6-methyl-1H-benzimidazol-2-yl)aniline.
What is the SMILES notation for 4-(4-chloro-6-methyl-1H-benzimidazol-2-yl)aniline?
The canonical SMILES for 4-(4-chloro-6-methyl-1H-benzimidazol-2-yl)aniline is Cc1cc(Cl)c2nc(-c3ccc(N)cc3)[nH]c2c1.
What is the InChIKey of 4-(4-chloro-6-methyl-1H-benzimidazol-2-yl)aniline?
The InChIKey is AIWZVPPTFFCXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c1-8-6-11(15)13-12(7-8)17-14(18-13)9-2-4-10(16)5-3-9/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 4-(4-chloro-6-methyl-1H-benzimidazol-2-yl)aniline?
4-(4-chloro-6-methyl-1H-benzimidazol-2-yl)aniline has a molecular weight of 257.72 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-6-methyl-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 84636861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).