N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-thiophen-2-ylethanamine

C13H19N3S — CID 66131471

IUPACN-[(3-propan-2-ylimidazol-4-yl)methyl]-2-thiophen-2-ylethanamine
SMILESCC(C)n1cncc1CNCCc1cccs1
InChIInChI=1S/C13H19N3S/c1-11(2)16-10-15-9-12(16)8-14-6-5-13-4-3-7-17-13/h3-4,7,9-11,14H,5-6,8H2,1-2H3
InChIKeyKEFXKHUHXJHZEU-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.86
Rot. Bonds6

About N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-thiophen-2-ylethanamine

N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-thiophen-2-ylethanamine (PubChem CID 66131471) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[(3-propan-2-ylimidazol-4-yl)methyl]-2-thiophen-2-ylethanamine
PubChem CID66131471
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC NameN-[(3-propan-2-ylimidazol-4-yl)methyl]-2-thiophen-2-ylethanamine
SMILESCC(C)n1cncc1CNCCc1cccs1
InChIInChI=1S/C13H19N3S/c1-11(2)16-10-15-9-12(16)8-14-6-5-13-4-3-7-17-13/h3-4,7,9-11,14H,5-6,8H2,1-2H3
InChIKeyKEFXKHUHXJHZEU-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
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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Related Compounds

N-(1,3-thiazol-5-ylmethyl)-2-thiophen-2-ylethanamine
CID 62759033
N'-[(3-propan-2-ylimidazol-4-yl)methyl]propane-1,3-diamine
CID 66132307
N-[(1-ethylpyrrol-2-yl)methyl]-2-thiophen-2-ylethanamine
CID 66411681
N'-[(3-propan-2-ylimidazol-4-yl)methyl]butane-1,4-diamine
CID 66132309
N-[(3-methylimidazol-4-yl)methyl]-1-thiophen-2-ylmethanamine
CID 62999179
N-[[3-(1-thiophen-2-ylpropan-2-yl)imidazol-4-yl]methyl]cyclopropanamine
CID 66152012
2-chloro-N-(2-thiophen-2-ylethyl)propan-1-amine
CID 65024360
N-[(3-propan-2-ylimidazol-4-yl)methyl]-1-pyridin-3-ylmethanamine
CID 66131281
5,5,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]pentan-1-amine
CID 113327104
2-methyl-N-[[3-(1-thiophen-2-ylbutyl)imidazol-4-yl]methyl]propan-1-amine
CID 66149673
2-methyl-N-(2-thiophen-2-ylethyl)butan-1-amine
CID 43201407
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-propan-2-ylimidazol-4-yl)methanamine
CID 66130680

Frequently Asked Questions

What is the IUPAC name of N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-thiophen-2-ylethanamine?
The IUPAC name of N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-thiophen-2-ylethanamine (CID 66131471) is N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-thiophen-2-ylethanamine is CC(C)n1cncc1CNCCc1cccs1.
What is the InChIKey of N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-thiophen-2-ylethanamine?
The InChIKey is KEFXKHUHXJHZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-11(2)16-10-15-9-12(16)8-14-6-5-13-4-3-7-17-13/h3-4,7,9-11,14H,5-6,8H2,1-2H3.
What are the key properties of N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-thiophen-2-ylethanamine?
N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-thiophen-2-ylethanamine has a molecular weight of 249.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-thiophen-2-ylethanamine is sourced from PubChem (CID 66131471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).