3-(1-butyl-5-methylbenzimidazol-2-yl)aniline

C18H21N3 — CID 82333006

IUPAC3-(1-butyl-5-methylbenzimidazol-2-yl)aniline
SMILESCCCCn1c(-c2cccc(N)c2)nc2cc(C)ccc21
InChIInChI=1S/C18H21N3/c1-3-4-10-21-17-9-8-13(2)11-16(17)20-18(21)14-6-5-7-15(19)12-14/h5-9,11-12H,3-4,10,19H2,1-2H3
InChIKeyAUZIQUFEVAFCQV-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.39
Rot. Bonds4

About 3-(1-butyl-5-methylbenzimidazol-2-yl)aniline

3-(1-butyl-5-methylbenzimidazol-2-yl)aniline (PubChem CID 82333006) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 3-(1-butyl-5-methylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name3-(1-butyl-5-methylbenzimidazol-2-yl)aniline
PubChem CID82333006
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name3-(1-butyl-5-methylbenzimidazol-2-yl)aniline
SMILESCCCCn1c(-c2cccc(N)c2)nc2cc(C)ccc21
InChIInChI=1S/C18H21N3/c1-3-4-10-21-17-9-8-13(2)11-16(17)20-18(21)14-6-5-7-15(19)12-14/h5-9,11-12H,3-4,10,19H2,1-2H3
InChIKeyAUZIQUFEVAFCQV-UHFFFAOYSA-N
XLogP4.39
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.39
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

3-(1-butyl-5-methoxybenzimidazol-2-yl)aniline
CID 82334366
[4-(1-butyl-5-methylbenzimidazol-2-yl)phenyl]methanamine
CID 82333100
5-methyl-2-phenyl-1-propylbenzimidazole
CID 72721451
1-ethyl-2-(3-methylphenyl)benzimidazol-5-amine
CID 82382499
2-(3-methylphenyl)-1-octadecylbenzimidazole
CID 17000753
2-chloro-5-(5-methyl-1-propylbenzimidazol-2-yl)aniline
CID 60785145
2-bromo-5-(5-methyl-1-propylbenzimidazol-2-yl)aniline
CID 107812775
5-(1-butyl-5-fluorobenzimidazol-2-yl)-2-methylaniline
CID 82332135
1-butyl-2-(3-methoxyphenyl)benzimidazole
CID 17001670
2-chloro-5-(1-ethyl-5-methylbenzimidazol-2-yl)aniline
CID 60784511
1-butyl-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134082335
1-butyl-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134083798

Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-5-methylbenzimidazol-2-yl)aniline?
The IUPAC name of 3-(1-butyl-5-methylbenzimidazol-2-yl)aniline (CID 82333006) is 3-(1-butyl-5-methylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 3-(1-butyl-5-methylbenzimidazol-2-yl)aniline?
The canonical SMILES for 3-(1-butyl-5-methylbenzimidazol-2-yl)aniline is CCCCn1c(-c2cccc(N)c2)nc2cc(C)ccc21.
What is the InChIKey of 3-(1-butyl-5-methylbenzimidazol-2-yl)aniline?
The InChIKey is AUZIQUFEVAFCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-3-4-10-21-17-9-8-13(2)11-16(17)20-18(21)14-6-5-7-15(19)12-14/h5-9,11-12H,3-4,10,19H2,1-2H3.
What are the key properties of 3-(1-butyl-5-methylbenzimidazol-2-yl)aniline?
3-(1-butyl-5-methylbenzimidazol-2-yl)aniline has a molecular weight of 279.39 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-5-methylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 82333006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).