N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-2,4-dimethylaniline

C21H27N3 — CID 134816365

IUPACN-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-2,4-dimethylaniline
SMILESCCc1nc2ccc(C)cc2n1CCCNc1ccc(C)cc1C
InChIInChI=1S/C21H27N3/c1-5-21-23-19-10-8-16(3)14-20(19)24(21)12-6-11-22-18-9-7-15(2)13-17(18)4/h7-10,13-14,22H,5-6,11-12H2,1-4H3
InChIKeyKONNHEFTRJYSRG-UHFFFAOYSA-N
MW321.47 g/mol
LogP5.03
Rot. Bonds6

About N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-2,4-dimethylaniline

N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-2,4-dimethylaniline (PubChem CID 134816365) has the molecular formula C21H27N3 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-2,4-dimethylaniline.

Molecular Properties

Compound NameN-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-2,4-dimethylaniline
PubChem CID134816365
Molecular FormulaC21H27N3
Molecular Weight321.47 g/mol
Exact Mass321.22
IUPAC NameN-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-2,4-dimethylaniline
SMILESCCc1nc2ccc(C)cc2n1CCCNc1ccc(C)cc1C
InChIInChI=1S/C21H27N3/c1-5-21-23-19-10-8-16(3)14-20(19)24(21)12-6-11-22-18-9-7-15(2)13-17(18)4/h7-10,13-14,22H,5-6,11-12H2,1-4H3
InChIKeyKONNHEFTRJYSRG-UHFFFAOYSA-N
XLogP5.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-[3-(4-methoxyphenyl)sulfanylpropyl]-6-methylbenzimidazole
CID 134816368
N-[3-(2-ethylbenzimidazol-1-yl)propyl]aniline
CID 63105255
2-ethyl-6-methyl-1-(oxetan-2-ylmethyl)benzimidazole
CID 166715649
N-[2-(2-ethylbenzimidazol-1-yl)ethyl]-3-methylaniline
CID 63106920
(1-ethyl-6-methylbenzimidazol-2-yl)methanamine
CID 123207150
1-[(2,5-dimethylphenyl)methyl]-2-ethylbenzimidazole
CID 962442
2-ethyl-5,6-dimethyl-1-propylbenzimidazole
CID 143667898
6-chloro-2-ethyl-1-propylbenzimidazole
CID 46310724
2-(chloromethyl)-1-[(4-ethylphenyl)methyl]-6-methylbenzimidazole
CID 106900389
N-butyl-N'-(2,4-dimethylphenyl)ethane-1,2-diamine
CID 54805874
N-[3-(2-ethylbenzimidazol-1-yl)propyl]cyclopropanamine
CID 63106717
2-(chloromethyl)-5-methyl-1-pentylbenzimidazole
CID 43660022

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-2,4-dimethylaniline?
The IUPAC name of N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-2,4-dimethylaniline (CID 134816365) is N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-2,4-dimethylaniline.
What is the SMILES notation for N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-2,4-dimethylaniline?
The canonical SMILES for N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-2,4-dimethylaniline is CCc1nc2ccc(C)cc2n1CCCNc1ccc(C)cc1C.
What is the InChIKey of N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-2,4-dimethylaniline?
The InChIKey is KONNHEFTRJYSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3/c1-5-21-23-19-10-8-16(3)14-20(19)24(21)12-6-11-22-18-9-7-15(2)13-17(18)4/h7-10,13-14,22H,5-6,11-12H2,1-4H3.
What are the key properties of N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-2,4-dimethylaniline?
N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-2,4-dimethylaniline has a molecular weight of 321.47 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethyl-6-methylbenzimidazol-1-yl)propyl]-2,4-dimethylaniline is sourced from PubChem (CID 134816365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).