3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine

C11H17NS — CID 103817594

IUPAC3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine
SMILESCC(C)=CCNCc1ccc(C)s1
InChIInChI=1S/C11H17NS/c1-9(2)6-7-12-8-11-5-4-10(3)13-11/h4-6,12H,7-8H2,1-3H3
InChIKeyOOKWZSZCXYJPHF-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.11
Rot. Bonds4

About 3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine

3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine (PubChem CID 103817594) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine
PubChem CID103817594
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine
SMILESCC(C)=CCNCc1ccc(C)s1
InChIInChI=1S/C11H17NS/c1-9(2)6-7-12-8-11-5-4-10(3)13-11/h4-6,12H,7-8H2,1-3H3
InChIKeyOOKWZSZCXYJPHF-UHFFFAOYSA-N
XLogP3.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine
CID 103527779
3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-enamide
CID 51082921
2-methyl-1-N-[(5-methylthiophen-2-yl)methyl]propane-1,2-diamine
CID 62056560
N-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine
CID 62310353
(2R)-4-[(5-methylthiophen-2-yl)methylamino]butan-2-ol
CID 96500046
(2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol
CID 62056240
2,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butan-1-amine
CID 64571063
2-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663613
2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 114470947
1-(4-ethylcyclohexyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 55192164
4-methyl-1-[(5-methylthiophen-2-yl)methylamino]pentan-2-ol
CID 103631692
3-[[(5-methylthiophen-2-yl)methylamino]methyl]benzene-1,2-diol
CID 62054003

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine?
The IUPAC name of 3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine (CID 103817594) is 3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine is CC(C)=CCNCc1ccc(C)s1.
What is the InChIKey of 3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine?
The InChIKey is OOKWZSZCXYJPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-9(2)6-7-12-8-11-5-4-10(3)13-11/h4-6,12H,7-8H2,1-3H3.
What are the key properties of 3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine?
3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine has a molecular weight of 195.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(5-methylthiophen-2-yl)methyl]but-2-en-1-amine is sourced from PubChem (CID 103817594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).