1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine

C17H27NS — CID 105125987

IUPAC1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine
SMILESCCCCCCC(NCC)C1CSc2ccccc21
InChIInChI=1S/C17H27NS/c1-3-5-6-7-11-16(18-4-2)15-13-19-17-12-9-8-10-14(15)17/h8-10,12,15-16,18H,3-7,11,13H2,1-2H3
InChIKeyWODJGSADEUULMF-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.82
Rot. Bonds8

About 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine

1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine (PubChem CID 105125987) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine
PubChem CID105125987
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine
SMILESCCCCCCC(NCC)C1CSc2ccccc21
InChIInChI=1S/C17H27NS/c1-3-5-6-7-11-16(18-4-2)15-13-19-17-12-9-8-10-14(15)17/h8-10,12,15-16,18H,3-7,11,13H2,1-2H3
InChIKeyWODJGSADEUULMF-UHFFFAOYSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-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-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine
CID 105126135
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-3-thiophen-2-ylpropan-1-amine
CID 105150234
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-3-methylpentan-1-amine
CID 105138341
3-cyclopropyl-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylpropan-1-amine
CID 105157909
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103030479
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-2-thiophen-3-ylethanamine
CID 105137509
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propylhex-4-yn-1-amine
CID 105181597
N-[2,3-dihydro-1-benzothiophen-3-yl(phenyl)methyl]ethanamine
CID 105083790
2-(3-chlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylethanamine
CID 105085901
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 105150379
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethylpentan-1-amine
CID 64984207
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylhex-5-en-1-amine
CID 105152995

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine (CID 105125987) is 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine is CCCCCCC(NCC)C1CSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine?
The InChIKey is WODJGSADEUULMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-3-5-6-7-11-16(18-4-2)15-13-19-17-12-9-8-10-14(15)17/h8-10,12,15-16,18H,3-7,11,13H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine?
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine has a molecular weight of 277.48 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine is sourced from PubChem (CID 105125987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).