3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine

C13H19NS — CID 105003788

IUPAC3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine
SMILESC=C(C)CC(N)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H19NS/c1-9(2)7-11(14)13-8-10-5-3-4-6-12(10)15-13/h8,11H,1,3-7,14H2,2H3
InChIKeyXRQRTFUMDUFINH-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.59
Rot. Bonds3

About 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine

3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine (PubChem CID 105003788) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine
PubChem CID105003788
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine
SMILESC=C(C)CC(N)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H19NS/c1-9(2)7-11(14)13-8-10-5-3-4-6-12(10)15-13/h8,11H,1,3-7,14H2,2H3
InChIKeyXRQRTFUMDUFINH-UHFFFAOYSA-N
XLogP3.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-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

1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methylidenepentan-1-amine
CID 105005769
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N,3-dimethylbut-3-en-1-amine
CID 105003770
(2S)-2-amino-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanol
CID 96746862
1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pent-4-en-1-amine
CID 104987233
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methylpentan-1-amine
CID 115846126
2-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 104986291
1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hex-5-en-1-amine
CID 104986647
2-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 61078811
2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 63527268
2-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 20542326
4-methoxy-4-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-amine
CID 103031371
methyl 2-amino-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetate
CID 22492045

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine?
The IUPAC name of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine (CID 105003788) is 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine.
What is the SMILES notation for 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine?
The canonical SMILES for 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine is C=C(C)CC(N)c1cc2c(s1)CCCC2.
What is the InChIKey of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine?
The InChIKey is XRQRTFUMDUFINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-9(2)7-11(14)13-8-10-5-3-4-6-12(10)15-13/h8,11H,1,3-7,14H2,2H3.
What are the key properties of 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine?
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine has a molecular weight of 221.37 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)but-3-en-1-amine is sourced from PubChem (CID 105003788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).