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

C10H15NS — CID 105004943

IUPAC3-methyl-1-(5-methylthiophen-2-yl)but-2-en-1-amine
SMILESCC(C)=CC(N)c1ccc(C)s1
InChIInChI=1S/C10H15NS/c1-7(2)6-9(11)10-5-4-8(3)12-10/h4-6,9H,11H2,1-3H3
InChIKeyXNVNYRJJYWWVGE-UHFFFAOYSA-N
MW181.30 g/mol
LogP3.02
Rot. Bonds2

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

3-methyl-1-(5-methylthiophen-2-yl)but-2-en-1-amine (PubChem CID 105004943) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 3-methyl-1-(5-methylthiophen-2-yl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(5-methylthiophen-2-yl)but-2-en-1-amine
PubChem CID105004943
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name3-methyl-1-(5-methylthiophen-2-yl)but-2-en-1-amine
SMILESCC(C)=CC(N)c1ccc(C)s1
InChIInChI=1S/C10H15NS/c1-7(2)6-9(11)10-5-4-8(3)12-10/h4-6,9H,11H2,1-3H3
InChIKeyXNVNYRJJYWWVGE-UHFFFAOYSA-N
XLogP3.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(5-methylthiophen-2-yl)ethanol
CID 56828532
(1S,2R)-1-amino-1-(5-methylthiophen-2-yl)propan-2-ol
CID 130969879
3-amino-3-(5-methylthiophen-2-yl)propanal
CID 142024929
2-chloro-1-(5-methylthiophen-2-yl)ethanol
CID 83001254
(4-methylthiophen-3-yl)-(5-methylthiophen-2-yl)methanamine
CID 79802346
(1R)-1-(5-methylthiophen-2-yl)but-3-en-1-amine;hydrochloride
CID 171202347
(1R)-1-(5-methylthiophen-2-yl)propane-1,3-diamine;hydrochloride
CID 171202338
2,2-bis(5-methylthiophen-2-yl)acetic acid
CID 6611979
2-methyl-1-(5-methylthiophen-2-yl)propan-1-ol
CID 61099304
(4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride
CID 171221924
(2S)-2-(5-methylthiophen-2-yl)propan-1-ol
CID 23660060
(3R)-3-amino-2,2-difluoro-3-(5-methylthiophen-2-yl)propanoic acid
CID 130611404

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-methylthiophen-2-yl)but-2-en-1-amine?
The IUPAC name of 3-methyl-1-(5-methylthiophen-2-yl)but-2-en-1-amine (CID 105004943) is 3-methyl-1-(5-methylthiophen-2-yl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-1-(5-methylthiophen-2-yl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-1-(5-methylthiophen-2-yl)but-2-en-1-amine is CC(C)=CC(N)c1ccc(C)s1.
What is the InChIKey of 3-methyl-1-(5-methylthiophen-2-yl)but-2-en-1-amine?
The InChIKey is XNVNYRJJYWWVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-7(2)6-9(11)10-5-4-8(3)12-10/h4-6,9H,11H2,1-3H3.
What are the key properties of 3-methyl-1-(5-methylthiophen-2-yl)but-2-en-1-amine?
3-methyl-1-(5-methylthiophen-2-yl)but-2-en-1-amine has a molecular weight of 181.30 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-methylthiophen-2-yl)but-2-en-1-amine is sourced from PubChem (CID 105004943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).