4-[(2-butylbenzimidazol-1-yl)methyl]aniline

C18H21N3 — CID 54524981

IUPAC4-[(2-butylbenzimidazol-1-yl)methyl]aniline
SMILESCCCCc1nc2ccccc2n1Cc1ccc(N)cc1
InChIInChI=1S/C18H21N3/c1-2-3-8-18-20-16-6-4-5-7-17(16)21(18)13-14-9-11-15(19)12-10-14/h4-7,9-12H,2-3,8,13,19H2,1H3
InChIKeyYSMMQUMEYLPQKI-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.01
Rot. Bonds5

About 4-[(2-butylbenzimidazol-1-yl)methyl]aniline

4-[(2-butylbenzimidazol-1-yl)methyl]aniline (PubChem CID 54524981) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-[(2-butylbenzimidazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(2-butylbenzimidazol-1-yl)methyl]aniline
PubChem CID54524981
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name4-[(2-butylbenzimidazol-1-yl)methyl]aniline
SMILESCCCCc1nc2ccccc2n1Cc1ccc(N)cc1
InChIInChI=1S/C18H21N3/c1-2-3-8-18-20-16-6-4-5-7-17(16)21(18)13-14-9-11-15(19)12-10-14/h4-7,9-12H,2-3,8,13,19H2,1H3
InChIKeyYSMMQUMEYLPQKI-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-2-pentylbenzimidazole
CID 4627166
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
1-[(4-methylphenyl)methyl]-2-propylbenzimidazole
CID 884778
1-benzyl-2-propylbenzimidazole
CID 764560
1-benzyl-2-[3-(1-benzylbenzimidazol-2-yl)propyl]benzimidazole
CID 21369618
1-[(4-iodophenyl)methyl]-2-propylbenzimidazole
CID 115970804
4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline
CID 82150109
2-[2-[(2-butylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]acetamide
CID 46784668
1-Benzyl-2-heptadecyl-1H-benzimidazole,disulfo derivative,sodium salt
CID 90473584
1-ethyl-2-pentylbenzimidazole
CID 3463966
5-[(2-butylbenzimidazol-1-yl)methyl]furan-2-carboxylic acid
CID 82144541
3-[1-[(4-propoxyphenyl)methyl]benzimidazol-2-yl]propan-1-ol
CID 3827854

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butylbenzimidazol-1-yl)methyl]aniline?
The IUPAC name of 4-[(2-butylbenzimidazol-1-yl)methyl]aniline (CID 54524981) is 4-[(2-butylbenzimidazol-1-yl)methyl]aniline.
What is the SMILES notation for 4-[(2-butylbenzimidazol-1-yl)methyl]aniline?
The canonical SMILES for 4-[(2-butylbenzimidazol-1-yl)methyl]aniline is CCCCc1nc2ccccc2n1Cc1ccc(N)cc1.
What is the InChIKey of 4-[(2-butylbenzimidazol-1-yl)methyl]aniline?
The InChIKey is YSMMQUMEYLPQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-2-3-8-18-20-16-6-4-5-7-17(16)21(18)13-14-9-11-15(19)12-10-14/h4-7,9-12H,2-3,8,13,19H2,1H3.
What are the key properties of 4-[(2-butylbenzimidazol-1-yl)methyl]aniline?
4-[(2-butylbenzimidazol-1-yl)methyl]aniline has a molecular weight of 279.39 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butylbenzimidazol-1-yl)methyl]aniline is sourced from PubChem (CID 54524981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).