4-[(5-methyl-1-propylbenzimidazol-2-yl)methyl]aniline

C18H21N3 — CID 60784514

IUPAC4-[(5-methyl-1-propylbenzimidazol-2-yl)methyl]aniline
SMILESCCCn1c(Cc2ccc(N)cc2)nc2cc(C)ccc21
InChIInChI=1S/C18H21N3/c1-3-10-21-17-9-4-13(2)11-16(17)20-18(21)12-14-5-7-15(19)8-6-14/h4-9,11H,3,10,12,19H2,1-2H3
InChIKeyZWGFXTFKQLYCIC-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.93
Rot. Bonds4

About 4-[(5-methyl-1-propylbenzimidazol-2-yl)methyl]aniline

4-[(5-methyl-1-propylbenzimidazol-2-yl)methyl]aniline (PubChem CID 60784514) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-[(5-methyl-1-propylbenzimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(5-methyl-1-propylbenzimidazol-2-yl)methyl]aniline
PubChem CID60784514
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name4-[(5-methyl-1-propylbenzimidazol-2-yl)methyl]aniline
SMILESCCCn1c(Cc2ccc(N)cc2)nc2cc(C)ccc21
InChIInChI=1S/C18H21N3/c1-3-10-21-17-9-4-13(2)11-16(17)20-18(21)12-14-5-7-15(19)8-6-14/h4-9,11H,3,10,12,19H2,1-2H3
InChIKeyZWGFXTFKQLYCIC-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
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

4-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline
CID 60785014
2-(chloromethyl)-5-methyl-1-propylbenzimidazole
CID 43660232
2-bromo-5-methyl-1-propylbenzimidazole
CID 84804393
2-[2-[(4-aminophenyl)methyl]-5-methoxybenzimidazol-1-yl]ethanol
CID 82334385
4-bromo-3-(5-methyl-1-propylbenzimidazol-2-yl)aniline
CID 115296231
4-[(4-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline
CID 60784772
2-amino-1-(5-methyl-1-propylbenzimidazol-2-yl)ethanol
CID 66165447
5-methyl-2-(piperazin-1-ylmethyl)-1-propylbenzimidazole
CID 62316185
2-(chloromethyl)-5-methyl-1-pentylbenzimidazole
CID 43660022
2-[2-(aminomethyl)-5-methylbenzimidazol-1-yl]ethanol
CID 82332966
5-methyl-2-phenyl-1-propylbenzimidazole
CID 72721451
(1-hexyl-5-methylbenzimidazol-2-yl)methanol
CID 82333270

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1-propylbenzimidazol-2-yl)methyl]aniline?
The IUPAC name of 4-[(5-methyl-1-propylbenzimidazol-2-yl)methyl]aniline (CID 60784514) is 4-[(5-methyl-1-propylbenzimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-[(5-methyl-1-propylbenzimidazol-2-yl)methyl]aniline?
The canonical SMILES for 4-[(5-methyl-1-propylbenzimidazol-2-yl)methyl]aniline is CCCn1c(Cc2ccc(N)cc2)nc2cc(C)ccc21.
What is the InChIKey of 4-[(5-methyl-1-propylbenzimidazol-2-yl)methyl]aniline?
The InChIKey is ZWGFXTFKQLYCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-3-10-21-17-9-4-13(2)11-16(17)20-18(21)12-14-5-7-15(19)8-6-14/h4-9,11H,3,10,12,19H2,1-2H3.
What are the key properties of 4-[(5-methyl-1-propylbenzimidazol-2-yl)methyl]aniline?
4-[(5-methyl-1-propylbenzimidazol-2-yl)methyl]aniline has a molecular weight of 279.39 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1-propylbenzimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 60784514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).