4-(1-pentylbenzimidazol-2-yl)aniline

C18H21N3 — CID 82024726

IUPAC4-(1-pentylbenzimidazol-2-yl)aniline
SMILESCCCCCn1c(-c2ccc(N)cc2)nc2ccccc21
InChIInChI=1S/C18H21N3/c1-2-3-6-13-21-17-8-5-4-7-16(17)20-18(21)14-9-11-15(19)12-10-14/h4-5,7-12H,2-3,6,13,19H2,1H3
InChIKeyLXRJWQWXIUNATD-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.48
Rot. Bonds5

About 4-(1-pentylbenzimidazol-2-yl)aniline

4-(1-pentylbenzimidazol-2-yl)aniline (PubChem CID 82024726) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-(1-pentylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name4-(1-pentylbenzimidazol-2-yl)aniline
PubChem CID82024726
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name4-(1-pentylbenzimidazol-2-yl)aniline
SMILESCCCCCn1c(-c2ccc(N)cc2)nc2ccccc21
InChIInChI=1S/C18H21N3/c1-2-3-6-13-21-17-8-5-4-7-16(17)20-18(21)14-9-11-15(19)12-10-14/h4-5,7-12H,2-3,6,13,19H2,1H3
InChIKeyLXRJWQWXIUNATD-UHFFFAOYSA-N
XLogP4.48
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-1-pentylbenzimidazole
CID 19243184
2-(4-bromophenyl)-1-pentylbenzimidazole
CID 17001128
2-(4-tert-butylphenyl)-1-pentylbenzimidazole
CID 84571437
2-(4-bromophenyl)-1-decylbenzimidazole
CID 17001133
2-(4-fluorophenyl)-1-hexadecylbenzimidazole
CID 19243176
2-(4-fluorophenyl)-1-hexylbenzimidazole
CID 19243183
2-(4-bromophenyl)-1-undecylbenzimidazole
CID 17001134
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
2-(3-methylphenyl)-1-octadecylbenzimidazole
CID 17000753
1-hexyl-2-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 134083950
2-pyridin-3-yl-1-undecylbenzimidazole
CID 18878842

Frequently Asked Questions

What is the IUPAC name of 4-(1-pentylbenzimidazol-2-yl)aniline?
The IUPAC name of 4-(1-pentylbenzimidazol-2-yl)aniline (CID 82024726) is 4-(1-pentylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 4-(1-pentylbenzimidazol-2-yl)aniline?
The canonical SMILES for 4-(1-pentylbenzimidazol-2-yl)aniline is CCCCCn1c(-c2ccc(N)cc2)nc2ccccc21.
What is the InChIKey of 4-(1-pentylbenzimidazol-2-yl)aniline?
The InChIKey is LXRJWQWXIUNATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-3-6-13-21-17-8-5-4-7-16(17)20-18(21)14-9-11-15(19)12-10-14/h4-5,7-12H,2-3,6,13,19H2,1H3.
What are the key properties of 4-(1-pentylbenzimidazol-2-yl)aniline?
4-(1-pentylbenzimidazol-2-yl)aniline has a molecular weight of 279.39 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-pentylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 82024726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).