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

C12H17NS — CID 105161337

IUPACN-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-amine
SMILESC=CC(NC)C1CCCc2sccc21
InChIInChI=1S/C12H17NS/c1-3-11(13-2)9-5-4-6-12-10(9)7-8-14-12/h3,7-9,11,13H,1,4-6H2,2H3
InChIKeyWBKBBAQUIQMYMN-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.94
Rot. Bonds3

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

N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-amine (PubChem CID 105161337) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-amine
PubChem CID105161337
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC NameN-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-amine
SMILESC=CC(NC)C1CCCc2sccc21
InChIInChI=1S/C12H17NS/c1-3-11(13-2)9-5-4-6-12-10(9)7-8-14-12/h3,7-9,11,13H,1,4-6H2,2H3
InChIKeyWBKBBAQUIQMYMN-UHFFFAOYSA-N
XLogP2.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.94
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

N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine
CID 105108662
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-5-en-1-amine
CID 105153267
N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)ethanamine
CID 123902681
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pentan-1-amine
CID 105125750
N-propyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine
CID 105108253
N-methyl-1-(1-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 103134698
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pent-4-enylhydrazine
CID 105311558
1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105145687
1-(3-bromofuran-2-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105150702
N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine
CID 107011322
2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105171873
(1S)-1-[(4S)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-4-yl]ethanamine
CID 129016132

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-amine?
The IUPAC name of N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-amine (CID 105161337) is N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-amine.
What is the SMILES notation for N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-amine?
The canonical SMILES for N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-amine is C=CC(NC)C1CCCc2sccc21.
What is the InChIKey of N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-amine?
The InChIKey is WBKBBAQUIQMYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-3-11(13-2)9-5-4-6-12-10(9)7-8-14-12/h3,7-9,11,13H,1,4-6H2,2H3.
What are the key properties of N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-amine?
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-amine has a molecular weight of 207.34 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-amine is sourced from PubChem (CID 105161337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).