4-(1H-benzimidazol-2-yl)-2-chloro-6-methylaniline

C14H12ClN3 — CID 139992920

IUPAC4-(1H-benzimidazol-2-yl)-2-chloro-6-methylaniline
SMILESCc1cc(-c2nc3ccccc3[nH]2)cc(Cl)c1N
InChIInChI=1S/C14H12ClN3/c1-8-6-9(7-10(15)13(8)16)14-17-11-4-2-3-5-12(11)18-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeyDWVDFGQCAIEASN-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.77
Rot. Bonds1

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

4-(1H-benzimidazol-2-yl)-2-chloro-6-methylaniline (PubChem CID 139992920) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-2-chloro-6-methylaniline.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-2-chloro-6-methylaniline
PubChem CID139992920
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name4-(1H-benzimidazol-2-yl)-2-chloro-6-methylaniline
SMILESCc1cc(-c2nc3ccccc3[nH]2)cc(Cl)c1N
InChIInChI=1S/C14H12ClN3/c1-8-6-9(7-10(15)13(8)16)14-17-11-4-2-3-5-12(11)18-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeyDWVDFGQCAIEASN-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-(1H-benzimidazol-2-yl)-2,6-dimethylaniline
CID 121004860
2-(4-chloro-2,5-dimethylphenyl)-1H-benzimidazole
CID 168554186
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
2-(3-bromo-5-chloro-4-ethoxyphenyl)-1H-benzimidazole
CID 168554522
2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole
CID 102200427
2-(2-chloro-4-phenylphenyl)-1H-benzimidazole
CID 168554361
2-[3,4-dichloro-5-(trifluoromethoxy)phenyl]-1H-benzimidazole
CID 168555235
2-phenyl-1H-benzimidazole;hydrobromide
CID 160835464
azane;2-phenyl-1H-benzimidazole
CID 172858780
2-phenyl-1H-benzimidazole;zinc
CID 174639851
2-[4-(5-chloro-2-methylphenoxy)phenyl]-1H-benzimidazole
CID 68842824
2,3-dichloro-5-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline
CID 56736961

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-2-chloro-6-methylaniline?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-2-chloro-6-methylaniline (CID 139992920) is 4-(1H-benzimidazol-2-yl)-2-chloro-6-methylaniline.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-2-chloro-6-methylaniline?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-2-chloro-6-methylaniline is Cc1cc(-c2nc3ccccc3[nH]2)cc(Cl)c1N.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-2-chloro-6-methylaniline?
The InChIKey is DWVDFGQCAIEASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c1-8-6-9(7-10(15)13(8)16)14-17-11-4-2-3-5-12(11)18-14/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 4-(1H-benzimidazol-2-yl)-2-chloro-6-methylaniline?
4-(1H-benzimidazol-2-yl)-2-chloro-6-methylaniline 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-(1H-benzimidazol-2-yl)-2-chloro-6-methylaniline is sourced from PubChem (CID 139992920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).