1-(5-chlorothiophen-2-yl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine

C14H20ClNS — CID 106656247

IUPAC1-(5-chlorothiophen-2-yl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine
SMILESCNC(/C1=C/CCCCCC1)c1ccc(Cl)s1
InChIInChI=1S/C14H20ClNS/c1-16-14(12-9-10-13(15)17-12)11-7-5-3-2-4-6-8-11/h7,9-10,14,16H,2-6,8H2,1H3/b11-7+
InChIKeyHRCWJQGQAQERRV-YRNVUSSQSA-N
MW269.84 g/mol
LogP4.94
Rot. Bonds3

About 1-(5-chlorothiophen-2-yl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine

1-(5-chlorothiophen-2-yl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine (PubChem CID 106656247) has the molecular formula C14H20ClNS and a molecular weight of 269.84 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine
PubChem CID106656247
Molecular FormulaC14H20ClNS
Molecular Weight269.84 g/mol
Exact Mass269.10
IUPAC Name1-(5-chlorothiophen-2-yl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine
SMILESCNC(/C1=C/CCCCCC1)c1ccc(Cl)s1
InChIInChI=1S/C14H20ClNS/c1-16-14(12-9-10-13(15)17-12)11-7-5-3-2-4-6-8-11/h7,9-10,14,16H,2-6,8H2,1H3/b11-7+
InChIKeyHRCWJQGQAQERRV-YRNVUSSQSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 54.94
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-[(5-chlorothiophen-2-yl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 62276494
1-(cyclohepten-1-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 62078546
1-(cyclopenten-1-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 62078344
1-[(1E)-cycloocten-1-yl]-N-methyl-1-(4-methylphenyl)methanamine
CID 106652492
1-(cyclohepten-1-yl)-N-methyl-1-pyridin-4-ylmethanamine
CID 82237298
1-(2-chloro-4-methylphenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 106859015
1-(4-chloro-3-fluorophenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine
CID 107995961
1-(3-chloro-4-fluorophenyl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine
CID 106652930
1-(cyclohepten-1-yl)-1-(2,6-difluorophenyl)-N-methylmethanamine
CID 55034371
1-(5-chlorothiophen-2-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 43485370
1-(cycloocten-1-yl)-N-methyl-1-(1,3-thiazol-4-yl)methanamine
CID 106654015
(5-chlorothiophen-2-yl)-(methylamino)methanethiol
CID 116954482

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine (CID 106656247) is 1-(5-chlorothiophen-2-yl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine is CNC(/C1=C/CCCCCC1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine?
The InChIKey is HRCWJQGQAQERRV-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H20ClNS/c1-16-14(12-9-10-13(15)17-12)11-7-5-3-2-4-6-8-11/h7,9-10,14,16H,2-6,8H2,1H3/b11-7+.
What are the key properties of 1-(5-chlorothiophen-2-yl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine?
1-(5-chlorothiophen-2-yl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine has a molecular weight of 269.84 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-1-[(1E)-cycloocten-1-yl]-N-methylmethanamine is sourced from PubChem (CID 106656247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).