3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-yn-1-amine

C16H23NOS — CID 64745794

IUPAC3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESCC1CCC(OCc2sccc2C#CCN)CC1C
InChIInChI=1S/C16H23NOS/c1-12-5-6-15(10-13(12)2)18-11-16-14(4-3-8-17)7-9-19-16/h7,9,12-13,15H,5-6,8,10-11,17H2,1-2H3
InChIKeyZPDXSTLUTWLKFP-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.40
Rot. Bonds3

About 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-yn-1-amine

3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-yn-1-amine (PubChem CID 64745794) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-yn-1-amine
PubChem CID64745794
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESCC1CCC(OCc2sccc2C#CCN)CC1C
InChIInChI=1S/C16H23NOS/c1-12-5-6-15(10-13(12)2)18-11-16-14(4-3-8-17)7-9-19-16/h7,9,12-13,15H,5-6,8,10-11,17H2,1-2H3
InChIKeyZPDXSTLUTWLKFP-UHFFFAOYSA-N
XLogP3.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-yn-1-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 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-yn-1-amine (CID 64745794) is 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-yn-1-amine is CC1CCC(OCc2sccc2C#CCN)CC1C.
What is the InChIKey of 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-yn-1-amine?
The InChIKey is ZPDXSTLUTWLKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-12-5-6-15(10-13(12)2)18-11-16-14(4-3-8-17)7-9-19-16/h7,9,12-13,15H,5-6,8,10-11,17H2,1-2H3.
What are the key properties of 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-yn-1-amine?
3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-yn-1-amine has a molecular weight of 277.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]thiophen-3-yl]prop-2-yn-1-amine is sourced from PubChem (CID 64745794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).