N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine

C13H19N3S — CID 62567147

IUPACN-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine
SMILESCc1ncn(CCNCCc2ccsc2)c1C
InChIInChI=1S/C13H19N3S/c1-11-12(2)16(10-15-11)7-6-14-5-3-13-4-8-17-9-13/h4,8-10,14H,3,5-7H2,1-2H3
InChIKeySRFBTHSUYFUALG-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.39
Rot. Bonds6

About N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine

N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine (PubChem CID 62567147) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine
PubChem CID62567147
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC NameN-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine
SMILESCc1ncn(CCNCCc2ccsc2)c1C
InChIInChI=1S/C13H19N3S/c1-11-12(2)16(10-15-11)7-6-14-5-3-13-4-8-17-9-13/h4,8-10,14H,3,5-7H2,1-2H3
InChIKeySRFBTHSUYFUALG-UHFFFAOYSA-N
XLogP2.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.39
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-(4,5-dimethylimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine?
The IUPAC name of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine (CID 62567147) is N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine.
What is the SMILES notation for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine?
The canonical SMILES for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine is Cc1ncn(CCNCCc2ccsc2)c1C.
What is the InChIKey of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine?
The InChIKey is SRFBTHSUYFUALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-11-12(2)16(10-15-11)7-6-14-5-3-13-4-8-17-9-13/h4,8-10,14H,3,5-7H2,1-2H3.
What are the key properties of N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine?
N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine has a molecular weight of 249.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-thiophen-3-ylethanamine is sourced from PubChem (CID 62567147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).