3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine

C16H23NOS — CID 107754426

IUPAC3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine
SMILESCCCCCSCCOc1cccc(C#CCN)c1
InChIInChI=1S/C16H23NOS/c1-2-3-4-12-19-13-11-18-16-9-5-7-15(14-16)8-6-10-17/h5,7,9,14H,2-4,10-13,17H2,1H3
InChIKeyOLUORMYZAFCFLB-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.30
Rot. Bonds8

About 3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine

3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine (PubChem CID 107754426) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine
PubChem CID107754426
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine
SMILESCCCCCSCCOc1cccc(C#CCN)c1
InChIInChI=1S/C16H23NOS/c1-2-3-4-12-19-13-11-18-16-9-5-7-15(14-16)8-6-10-17/h5,7,9,14H,2-4,10-13,17H2,1H3
InChIKeyOLUORMYZAFCFLB-UHFFFAOYSA-N
XLogP3.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine
CID 114210068
3-[3-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine
CID 106728270
3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol
CID 107754504
4-[3-[2-(3-methoxypropylsulfanyl)ethoxy]phenyl]but-3-yn-1-ol
CID 63855411
3-[3-[2-(2-methoxyethylsulfanyl)ethoxy]phenyl]prop-2-yn-1-ol
CID 54974967
3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 63192000
3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
CID 104564421
3-[3-[2-[2-ethoxyethyl(ethyl)amino]ethoxy]phenyl]prop-2-yn-1-amine
CID 63690863
3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine
CID 114334348
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
CID 64566759

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine (CID 107754426) is 3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine is CCCCCSCCOc1cccc(C#CCN)c1.
What is the InChIKey of 3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is OLUORMYZAFCFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-2-3-4-12-19-13-11-18-16-9-5-7-15(14-16)8-6-10-17/h5,7,9,14H,2-4,10-13,17H2,1H3.
What are the key properties of 3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine?
3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 277.43 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 107754426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).