N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine

C19H27NS — CID 106656525

IUPACN-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)C1CSc2ccccc21
InChIInChI=1S/C19H27NS/c1-2-20-19(15-10-6-4-3-5-7-11-15)17-14-21-18-13-9-8-12-16(17)18/h8-10,12-13,17,19-20H,2-7,11,14H2,1H3/b15-10+
InChIKeyZTUJGLHEUIRVHI-XNTDXEJSSA-N
MW301.50 g/mol
LogP5.13
Rot. Bonds4

About N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine

N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine (PubChem CID 106656525) has the molecular formula C19H27NS and a molecular weight of 301.50 g/mol. Its IUPAC name is N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine
PubChem CID106656525
Molecular FormulaC19H27NS
Molecular Weight301.50 g/mol
Exact Mass301.19
IUPAC NameN-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine
SMILESCCNC(/C1=C/CCCCCC1)C1CSc2ccccc21
InChIInChI=1S/C19H27NS/c1-2-20-19(15-10-6-4-3-5-7-11-15)17-14-21-18-13-9-8-12-16(17)18/h8-10,12-13,17,19-20H,2-7,11,14H2,1H3/b15-10+
InChIKeyZTUJGLHEUIRVHI-XNTDXEJSSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.50
LogP ≤ 55.13
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-[2,3-dihydro-1-benzothiophen-3-yl(phenyl)methyl]ethanamine
CID 105083790
cyclohepten-1-yl(2,3-dihydro-1-benzothiophen-3-yl)methanamine
CID 106657047
[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methanol
CID 106657550
N-[2,3-dihydro-1-benzothiophen-3-yl-(3,5-dimethylphenyl)methyl]ethanamine
CID 105096909
N-[2,3-dihydro-1-benzothiophen-3-yl-(2,3-dimethylphenyl)methyl]ethanamine
CID 105140590
N-[(2,3-difluorophenyl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine
CID 105150794
N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1H-inden-2-yl)methyl]ethanamine
CID 106653336
N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 106657058
N-[2,3-dihydro-1-benzothiophen-3-yl(furan-3-yl)methyl]ethanamine
CID 105146656
N-[cyclohepten-1-yl-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 66477455
N-[cyclobutyl(cyclohexen-1-yl)methyl]ethanamine
CID 62079771
1-(2,3-dihydro-1-benzothiophen-3-yl)-1-(4-ethylphenyl)-N-methylmethanamine
CID 105121368

Frequently Asked Questions

What is the IUPAC name of N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine (CID 106656525) is N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine is CCNC(/C1=C/CCCCCC1)C1CSc2ccccc21.
What is the InChIKey of N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine?
The InChIKey is ZTUJGLHEUIRVHI-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H27NS/c1-2-20-19(15-10-6-4-3-5-7-11-15)17-14-21-18-13-9-8-12-16(17)18/h8-10,12-13,17,19-20H,2-7,11,14H2,1H3/b15-10+.
What are the key properties of N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine?
N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine has a molecular weight of 301.50 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 106656525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).