N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine

C27H47N3 — CID 134294647

IUPACN-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)CCn1cnc2cc(C)c(C)cc21
InChIInChI=1S/C27H47N3/c1-5-7-9-11-13-15-17-29(18-16-14-12-10-8-6-2)19-20-30-23-28-26-21-24(3)25(4)22-27(26)30/h21-23H,5-20H2,1-4H3
InChIKeyPWJDRMIEPDOATQ-UHFFFAOYSA-N
MW413.69 g/mol
LogP7.68
Rot. Bonds17

About N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine

N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine (PubChem CID 134294647) has the molecular formula C27H47N3 and a molecular weight of 413.69 g/mol. Its IUPAC name is N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine.

Molecular Properties

Compound NameN-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine
PubChem CID134294647
Molecular FormulaC27H47N3
Molecular Weight413.69 g/mol
Exact Mass413.38
IUPAC NameN-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine
SMILESCCCCCCCCN(CCCCCCCC)CCn1cnc2cc(C)c(C)cc21
InChIInChI=1S/C27H47N3/c1-5-7-9-11-13-15-17-29(18-16-14-12-10-8-6-2)19-20-30-23-28-26-21-24(3)25(4)22-27(26)30/h21-23H,5-20H2,1-4H3
InChIKeyPWJDRMIEPDOATQ-UHFFFAOYSA-N
XLogP7.68
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.69
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-1-nonylbenzimidazole
CID 16994999
1-(3-ethylsulfanylpropyl)-5,6-dimethylbenzimidazole
CID 115650935
N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]heptan-2-amine
CID 63502282
1-[2-(2-butoxyphenoxy)ethyl]-5,6-dimethylbenzimidazole
CID 2231812
1-hept-6-enyl-5,6-dimethylbenzimidazole
CID 107010217
1-(2-ethoxyethyl)-5,6-dimethylbenzimidazole;hydrochloride
CID 18593123
3-(5,6-dimethylbenzimidazol-1-yl)propanoic acid;hydrochloride
CID 16615175
3,7-dipropylimidazo[4,5-f]benzimidazole
CID 46862422
1-(3-bromo-2,2-dimethylpropyl)-5,6-dimethylbenzimidazole
CID 64995120
N-[(6-methoxybenzimidazol-1-yl)methyl]-N-octyloctan-1-amine
CID 134294678
6-(5,6-dimethylbenzimidazol-1-yl)-N-ethylhexan-3-amine
CID 106800242
N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine
CID 134294693

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine?
The IUPAC name of N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine (CID 134294647) is N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine.
What is the SMILES notation for N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine?
The canonical SMILES for N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine is CCCCCCCCN(CCCCCCCC)CCn1cnc2cc(C)c(C)cc21.
What is the InChIKey of N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine?
The InChIKey is PWJDRMIEPDOATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N3/c1-5-7-9-11-13-15-17-29(18-16-14-12-10-8-6-2)19-20-30-23-28-26-21-24(3)25(4)22-27(26)30/h21-23H,5-20H2,1-4H3.
What are the key properties of N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine?
N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine has a molecular weight of 413.69 g/mol, XLogP of 7.68, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-N-octyloctan-1-amine is sourced from PubChem (CID 134294647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).