N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine

C18H27NS — CID 106657058

IUPACN-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCCC1)C1CCCc2sccc21
InChIInChI=1S/C18H27NS/c1-2-19-18(14-8-5-3-4-6-9-14)16-10-7-11-17-15(16)12-13-20-17/h8,12-13,16,18-19H,2-7,9-11H2,1H3
InChIKeyYHUGQPMHRUNFOF-UHFFFAOYSA-N
MW289.49 g/mol
LogP5.04
Rot. Bonds4

About N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine

N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine (PubChem CID 106657058) has the molecular formula C18H27NS and a molecular weight of 289.49 g/mol. Its IUPAC name is N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
PubChem CID106657058
Molecular FormulaC18H27NS
Molecular Weight289.49 g/mol
Exact Mass289.19
IUPAC NameN-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCCC1)C1CCCc2sccc21
InChIInChI=1S/C18H27NS/c1-2-19-18(14-8-5-3-4-6-9-14)16-10-7-11-17-15(16)12-13-20-17/h8,12-13,16,18-19H,2-7,9-11H2,1H3
InChIKeyYHUGQPMHRUNFOF-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105090908
N-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105095566
N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105077126
N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine
CID 106656525
N-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105098691
N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine
CID 105158475
N-[cyclobutyl(cyclohexen-1-yl)methyl]ethanamine
CID 62079771
N-[cyclohepten-1-yl-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine
CID 106653850
N-[cyclohepten-1-yl-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 66477455
N-[[(1E)-cycloocten-1-yl]-(2,3-dihydro-1H-inden-2-yl)methyl]ethanamine
CID 106653336
N-[cycloocten-1-yl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]ethanamine
CID 106654312
N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-thiophen-2-ylpropan-1-amine
CID 105150413

Frequently Asked Questions

What is the IUPAC name of N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
The IUPAC name of N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine (CID 106657058) is N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
The canonical SMILES for N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine is CCNC(C1=CCCCCC1)C1CCCc2sccc21.
What is the InChIKey of N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
The InChIKey is YHUGQPMHRUNFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NS/c1-2-19-18(14-8-5-3-4-6-9-14)16-10-7-11-17-15(16)12-13-20-17/h8,12-13,16,18-19H,2-7,9-11H2,1H3.
What are the key properties of N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine has a molecular weight of 289.49 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine is sourced from PubChem (CID 106657058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).