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

C13H17NO3S — CID 55161773

IUPAC3-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
SMILESCS(=O)(=O)CCCOc1ccccc1C#CCN
InChIInChI=1S/C13H17NO3S/c1-18(15,16)11-5-10-17-13-8-3-2-6-12(13)7-4-9-14/h2-3,6,8H,5,9-11,14H2,1H3
InChIKeyIGMMKAZYFHIIOL-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.81
Rot. Bonds5

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

3-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine (PubChem CID 55161773) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
PubChem CID55161773
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
SMILESCS(=O)(=O)CCCOc1ccccc1C#CCN
InChIInChI=1S/C13H17NO3S/c1-18(15,16)11-5-10-17-13-8-3-2-6-12(13)7-4-9-14/h2-3,6,8H,5,9-11,14H2,1H3
InChIKeyIGMMKAZYFHIIOL-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

1-(3-chloroprop-1-ynyl)-2-(2-methylsulfonylethoxy)benzene
CID 54914523
3-[2-[2-(3-methoxypropoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 103181830
3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 63192000
3-[2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 61493775
3-[2-[(3,5-dimethylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 61030126
3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol
CID 106728135
3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012935
3-[2-[2-(oxolan-2-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 65164533
2-bromo-3-(3-methylsulfonylpropoxy)pyridine
CID 63239076
3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol
CID 60925452
N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-2-amine
CID 55160594
3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 65095768

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine (CID 55161773) is 3-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine is CS(=O)(=O)CCCOc1ccccc1C#CCN.
What is the InChIKey of 3-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is IGMMKAZYFHIIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-18(15,16)11-5-10-17-13-8-3-2-6-12(13)7-4-9-14/h2-3,6,8H,5,9-11,14H2,1H3.
What are the key properties of 3-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine?
3-[2-(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-[2-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 55161773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).