3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine

C17H23NOS — CID 65325530

IUPAC3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)c(CSC2CCCCC2)c1
InChIInChI=1S/C17H23NOS/c1-19-16-10-9-14(6-5-11-18)15(12-16)13-20-17-7-3-2-4-8-17/h9-10,12,17H,2-4,7-8,11,13,18H2,1H3
InChIKeyPHEFLAZAYSDPQE-UHFFFAOYSA-N
MW289.44 g/mol
LogP3.57
Rot. Bonds4

About 3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine

3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine (PubChem CID 65325530) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is 3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine
PubChem CID65325530
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)c(CSC2CCCCC2)c1
InChIInChI=1S/C17H23NOS/c1-19-16-10-9-14(6-5-11-18)15(12-16)13-20-17-7-3-2-4-8-17/h9-10,12,17H,2-4,7-8,11,13,18H2,1H3
InChIKeyPHEFLAZAYSDPQE-UHFFFAOYSA-N
XLogP3.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine (CID 65325530) is 3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine is COc1ccc(C#CCN)c(CSC2CCCCC2)c1.
What is the InChIKey of 3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine?
The InChIKey is PHEFLAZAYSDPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-19-16-10-9-14(6-5-11-18)15(12-16)13-20-17-7-3-2-4-8-17/h9-10,12,17H,2-4,7-8,11,13,18H2,1H3.
What are the key properties of 3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine?
3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine has a molecular weight of 289.44 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 65325530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).