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

C13H17NO3S — CID 63192000

IUPAC3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
SMILESCS(=O)(=O)CCCOc1cccc(C#CCN)c1
InChIInChI=1S/C13H17NO3S/c1-18(15,16)10-4-9-17-13-7-2-5-12(11-13)6-3-8-14/h2,5,7,11H,4,8-10,14H2,1H3
InChIKeyZYUOGNPEWFAJNM-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.81
Rot. Bonds5

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

3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine (PubChem CID 63192000) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
PubChem CID63192000
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
SMILESCS(=O)(=O)CCCOc1cccc(C#CCN)c1
InChIInChI=1S/C13H17NO3S/c1-18(15,16)10-4-9-17-13-7-2-5-12(11-13)6-3-8-14/h2,5,7,11H,4,8-10,14H2,1H3
InChIKeyZYUOGNPEWFAJNM-UHFFFAOYSA-N
XLogP0.81
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-propylsulfonylethoxy)phenyl]prop-2-yn-1-amine
CID 106728270
3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine
CID 114210068
3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
CID 64566759
3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
CID 104564421
3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-amine
CID 61492088
3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine
CID 114334348
3-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 55161773
3-[3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 61490516
3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine
CID 107754426
3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 65095768
3-(3-methoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75365696
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide
CID 63243098

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine (CID 63192000) is 3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine is CS(=O)(=O)CCCOc1cccc(C#CCN)c1.
What is the InChIKey of 3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is ZYUOGNPEWFAJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-18(15,16)10-4-9-17-13-7-2-5-12(11-13)6-3-8-14/h2,5,7,11H,4,8-10,14H2,1H3.
What are the key properties of 3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine?
3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 267.35 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 63192000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).