2-(1-methylimidazol-2-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine

C12H17N3S — CID 114527694

IUPAC2-(1-methylimidazol-2-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine
SMILESCc1cscc1CNCCc1nccn1C
InChIInChI=1S/C12H17N3S/c1-10-8-16-9-11(10)7-13-4-3-12-14-5-6-15(12)2/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyKMWXCGSVYWWLCC-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.12
Rot. Bonds5

About 2-(1-methylimidazol-2-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine

2-(1-methylimidazol-2-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine (PubChem CID 114527694) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine
PubChem CID114527694
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-(1-methylimidazol-2-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine
SMILESCc1cscc1CNCCc1nccn1C
InChIInChI=1S/C12H17N3S/c1-10-8-16-9-11(10)7-13-4-3-12-14-5-6-15(12)2/h5-6,8-9,13H,3-4,7H2,1-2H3
InChIKeyKMWXCGSVYWWLCC-UHFFFAOYSA-N
XLogP2.12
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.12
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-benzothiophen-3-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine
CID 55108547
N-[2-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 61214414
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 112549489
N-[(5-methylfuran-2-yl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 61214870
N-[(2-ethoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 61214849
3-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]pyridine-2-carbonitrile
CID 62895253
2,2-dimethoxy-N-[2-(1-methylimidazol-2-yl)ethyl]ethanamine
CID 63696362
2-(1-methylimidazol-2-yl)-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437741
1,1-dimethyl-2-[2-(1-methylimidazol-2-yl)ethyl]hydrazine
CID 114527728
N-[2-(1-methylimidazol-2-yl)ethyl]pentan-1-amine
CID 61214559
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 61212601
2-(1-methylimidazol-2-yl)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]ethanamine
CID 114527554

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine?
The IUPAC name of 2-(1-methylimidazol-2-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine (CID 114527694) is 2-(1-methylimidazol-2-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(1-methylimidazol-2-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine is Cc1cscc1CNCCc1nccn1C.
What is the InChIKey of 2-(1-methylimidazol-2-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine?
The InChIKey is KMWXCGSVYWWLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-10-8-16-9-11(10)7-13-4-3-12-14-5-6-15(12)2/h5-6,8-9,13H,3-4,7H2,1-2H3.
What are the key properties of 2-(1-methylimidazol-2-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine?
2-(1-methylimidazol-2-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine has a molecular weight of 235.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 114527694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).