2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine

C15H22ClNS — CID 114139953

IUPAC2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine
SMILESCC1=CC(C)CC(CNCCc2ccc(Cl)s2)C1
InChIInChI=1S/C15H22ClNS/c1-11-7-12(2)9-13(8-11)10-17-6-5-14-3-4-15(16)18-14/h3-4,7,11,13,17H,5-6,8-10H2,1-2H3
InChIKeyFHIWKYNGPRLQLE-UHFFFAOYSA-N
MW283.87 g/mol
LogP4.53
Rot. Bonds5

About 2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine

2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine (PubChem CID 114139953) has the molecular formula C15H22ClNS and a molecular weight of 283.87 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine
PubChem CID114139953
Molecular FormulaC15H22ClNS
Molecular Weight283.87 g/mol
Exact Mass283.12
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine
SMILESCC1=CC(C)CC(CNCCc2ccc(Cl)s2)C1
InChIInChI=1S/C15H22ClNS/c1-11-7-12(2)9-13(8-11)10-17-6-5-14-3-4-15(16)18-14/h3-4,7,11,13,17H,5-6,8-10H2,1-2H3
InChIKeyFHIWKYNGPRLQLE-UHFFFAOYSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.87
LogP ≤ 54.53
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'}

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Related Compounds

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]propan-1-amine
CID 103275920
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-pyridin-2-ylethanamine
CID 103276011
1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(4-fluorophenyl)methyl]methanamine
CID 103276026
1-(3,5-dimethylcyclohex-3-en-1-yl)-N-[(4-propan-2-ylphenyl)methyl]methanamine
CID 103276706
2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]acetic acid
CID 103276172
3-[[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]methyl]cyclopentan-1-ol
CID 106121040
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 103277162
2-bromo-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]prop-2-en-1-amine
CID 103277074
N-[2-(5-chlorothiophen-2-yl)ethyl]-2,2-difluoroethanamine
CID 106046426
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylprop-2-en-1-amine
CID 106046390
2-(5-chlorothiophen-2-yl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 106046270
5-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]-3,3-difluorooxolan-2-one
CID 106046328

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine (CID 114139953) is 2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine is CC1=CC(C)CC(CNCCc2ccc(Cl)s2)C1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine?
The InChIKey is FHIWKYNGPRLQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNS/c1-11-7-12(2)9-13(8-11)10-17-6-5-14-3-4-15(16)18-14/h3-4,7,11,13,17H,5-6,8-10H2,1-2H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine?
2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine has a molecular weight of 283.87 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]ethanamine is sourced from PubChem (CID 114139953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).