2-chloro-N-(3,5-dimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H24ClNS — CID 82690575

IUPAC2-chloro-N-(3,5-dimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC1CC(C)CC(NC2CCCc3sc(Cl)cc32)C1
InChIInChI=1S/C16H24ClNS/c1-10-6-11(2)8-12(7-10)18-14-4-3-5-15-13(14)9-16(17)19-15/h9-12,14,18H,3-8H2,1-2H3
InChIKeyLFOAUHJKANPXLR-UHFFFAOYSA-N
MW297.89 g/mol
LogP5.19
Rot. Bonds2

About 2-chloro-N-(3,5-dimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-(3,5-dimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690575) has the molecular formula C16H24ClNS and a molecular weight of 297.89 g/mol. Its IUPAC name is 2-chloro-N-(3,5-dimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3,5-dimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690575
Molecular FormulaC16H24ClNS
Molecular Weight297.89 g/mol
Exact Mass297.13
IUPAC Name2-chloro-N-(3,5-dimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC1CC(C)CC(NC2CCCc3sc(Cl)cc32)C1
InChIInChI=1S/C16H24ClNS/c1-10-6-11(2)8-12(7-10)18-14-4-3-5-15-13(14)9-16(17)19-15/h9-12,14,18H,3-8H2,1-2H3
InChIKeyLFOAUHJKANPXLR-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.89
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-chloro-N-(3,5-dimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,5-dimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-(3,5-dimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690575) is 2-chloro-N-(3,5-dimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(3,5-dimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-(3,5-dimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC1CC(C)CC(NC2CCCc3sc(Cl)cc32)C1.
What is the InChIKey of 2-chloro-N-(3,5-dimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is LFOAUHJKANPXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNS/c1-10-6-11(2)8-12(7-10)18-14-4-3-5-15-13(14)9-16(17)19-15/h9-12,14,18H,3-8H2,1-2H3.
What are the key properties of 2-chloro-N-(3,5-dimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-(3,5-dimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 297.89 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,5-dimethylcyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).