N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine

C17H21N3S — CID 62564712

IUPACN-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine
SMILESCc1cc2ncn(CCNCCc3ccsc3)c2cc1C
InChIInChI=1S/C17H21N3S/c1-13-9-16-17(10-14(13)2)20(12-19-16)7-6-18-5-3-15-4-8-21-11-15/h4,8-12,18H,3,5-7H2,1-2H3
InChIKeyVMPJLPATIFFZIR-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.55
Rot. Bonds6

About N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine

N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine (PubChem CID 62564712) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine
PubChem CID62564712
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC NameN-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine
SMILESCc1cc2ncn(CCNCCc3ccsc3)c2cc1C
InChIInChI=1S/C17H21N3S/c1-13-9-16-17(10-14(13)2)20(12-19-16)7-6-18-5-3-15-4-8-21-11-15/h4,8-12,18H,3,5-7H2,1-2H3
InChIKeyVMPJLPATIFFZIR-UHFFFAOYSA-N
XLogP3.55
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine?
The IUPAC name of N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine (CID 62564712) is N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine is Cc1cc2ncn(CCNCCc3ccsc3)c2cc1C.
What is the InChIKey of N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine?
The InChIKey is VMPJLPATIFFZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-13-9-16-17(10-14(13)2)20(12-19-16)7-6-18-5-3-15-4-8-21-11-15/h4,8-12,18H,3,5-7H2,1-2H3.
What are the key properties of N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine?
N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine has a molecular weight of 299.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine is sourced from PubChem (CID 62564712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).