N-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine

C17H21NS — CID 73357062

IUPACN-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
SMILESc1ccc(CNCCC2CCCc3sccc32)cc1
InChIInChI=1S/C17H21NS/c1-2-5-14(6-3-1)13-18-11-9-15-7-4-8-17-16(15)10-12-19-17/h1-3,5-6,10,12,15,18H,4,7-9,11,13H2
InChIKeyLPRDAVWEILAQBO-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.35
Rot. Bonds5

About N-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine

N-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine (PubChem CID 73357062) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine.

Molecular Properties

Compound NameN-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
PubChem CID73357062
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC NameN-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
SMILESc1ccc(CNCCC2CCCc3sccc32)cc1
InChIInChI=1S/C17H21NS/c1-2-5-14(6-3-1)13-18-11-9-15-7-4-8-17-16(15)10-12-19-17/h1-3,5-6,10,12,15,18H,4,7-9,11,13H2
InChIKeyLPRDAVWEILAQBO-UHFFFAOYSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine 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 N-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The IUPAC name of N-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine (CID 73357062) is N-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine.
What is the SMILES notation for N-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The canonical SMILES for N-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine is c1ccc(CNCCC2CCCc3sccc32)cc1.
What is the InChIKey of N-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The InChIKey is LPRDAVWEILAQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-2-5-14(6-3-1)13-18-11-9-15-7-4-8-17-16(15)10-12-19-17/h1-3,5-6,10,12,15,18H,4,7-9,11,13H2.
What are the key properties of N-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
N-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine has a molecular weight of 271.43 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine is sourced from PubChem (CID 73357062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).