N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine

C18H29NS — CID 107011322

IUPACN-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine
SMILESC=CCCCCCC(NCC)C1CCCc2sccc21
InChIInChI=1S/C18H29NS/c1-3-5-6-7-8-11-17(19-4-2)15-10-9-12-18-16(15)13-14-20-18/h3,13-15,17,19H,1,4-12H2,2H3
InChIKeyQKYNNXQZYGPLOZ-UHFFFAOYSA-N
MW291.50 g/mol
LogP5.28
Rot. Bonds9

About N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine

N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine (PubChem CID 107011322) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine
PubChem CID107011322
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC NameN-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine
SMILESC=CCCCCCC(NCC)C1CCCc2sccc21
InChIInChI=1S/C18H29NS/c1-3-5-6-7-8-11-17(19-4-2)15-10-9-12-18-16(15)13-14-20-18/h3,13-15,17,19H,1,4-12H2,2H3
InChIKeyQKYNNXQZYGPLOZ-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.50
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine?
The IUPAC name of N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine (CID 107011322) is N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine.
What is the SMILES notation for N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine?
The canonical SMILES for N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine is C=CCCCCCC(NCC)C1CCCc2sccc21.
What is the InChIKey of N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine?
The InChIKey is QKYNNXQZYGPLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-3-5-6-7-8-11-17(19-4-2)15-10-9-12-18-16(15)13-14-20-18/h3,13-15,17,19H,1,4-12H2,2H3.
What are the key properties of N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine?
N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine has a molecular weight of 291.50 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)oct-7-en-1-amine is sourced from PubChem (CID 107011322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).