3-phenyl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine

C19H25NS — CID 73346425

IUPAC3-phenyl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine
SMILESc1ccc(CCCNCCC2CCCc3sccc32)cc1
InChIInChI=1S/C19H25NS/c1-2-6-16(7-3-1)8-5-13-20-14-11-17-9-4-10-19-18(17)12-15-21-19/h1-3,6-7,12,15,17,20H,4-5,8-11,13-14H2
InChIKeyLOPJNCUIJKUCMY-UHFFFAOYSA-N
MW299.48 g/mol
LogP4.78
Rot. Bonds7

About 3-phenyl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine

3-phenyl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine (PubChem CID 73346425) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is 3-phenyl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-phenyl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine
PubChem CID73346425
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC Name3-phenyl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine
SMILESc1ccc(CCCNCCC2CCCc3sccc32)cc1
InChIInChI=1S/C19H25NS/c1-2-6-16(7-3-1)8-5-13-20-14-11-17-9-4-10-19-18(17)12-15-21-19/h1-3,6-7,12,15,17,20H,4-5,8-11,13-14H2
InChIKeyLOPJNCUIJKUCMY-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-phenyl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-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

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine?
The IUPAC name of 3-phenyl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine (CID 73346425) is 3-phenyl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3-phenyl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine?
The canonical SMILES for 3-phenyl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine is c1ccc(CCCNCCC2CCCc3sccc32)cc1.
What is the InChIKey of 3-phenyl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine?
The InChIKey is LOPJNCUIJKUCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS/c1-2-6-16(7-3-1)8-5-13-20-14-11-17-9-4-10-19-18(17)12-15-21-19/h1-3,6-7,12,15,17,20H,4-5,8-11,13-14H2.
What are the key properties of 3-phenyl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine?
3-phenyl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine has a molecular weight of 299.48 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 73346425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).