1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine

C15H25NO3S — CID 65095474

IUPAC1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(OCCCS(=O)(=O)CC)c1
InChIInChI=1S/C15H25NO3S/c1-3-14(16)11-13-7-5-8-15(12-13)19-9-6-10-20(17,18)4-2/h5,7-8,12,14H,3-4,6,9-11,16H2,1-2H3
InChIKeyNLPLZEITWDEDJU-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.17
Rot. Bonds9

About 1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine

1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine (PubChem CID 65095474) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine
PubChem CID65095474
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(OCCCS(=O)(=O)CC)c1
InChIInChI=1S/C15H25NO3S/c1-3-14(16)11-13-7-5-8-15(12-13)19-9-6-10-20(17,18)4-2/h5,7-8,12,14H,3-4,6,9-11,16H2,1-2H3
InChIKeyNLPLZEITWDEDJU-UHFFFAOYSA-N
XLogP2.17
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(3-methoxy-3-methylbutoxy)phenyl]butan-2-amine
CID 103036253
1-[3-[2-(diethylamino)ethoxy]phenyl]butan-2-amine
CID 54929499
methyl 3-[3-(2-aminobutyl)phenoxy]propanoate
CID 63947689
1-(3-hept-6-enoxyphenyl)butan-2-amine
CID 107009907
1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine
CID 54929405
3-[3-(2-aminobutyl)phenoxy]-N-methylpropanamide
CID 62325770
1-[3-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine
CID 60907126
3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79621115
1-(3-prop-2-ynoxyphenyl)butan-2-amine
CID 60907609
1-[5-(3-ethylsulfonylpropoxy)-2-pyridinyl]butan-2-amine
CID 79795841
methyl 2-[3-(2-aminobutyl)phenoxy]acetate
CID 54929271
1-[3-(pyrimidin-2-ylmethoxy)phenyl]butan-2-amine
CID 62699406

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine (CID 65095474) is 1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine is CCC(N)Cc1cccc(OCCCS(=O)(=O)CC)c1.
What is the InChIKey of 1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine?
The InChIKey is NLPLZEITWDEDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-3-14(16)11-13-7-5-8-15(12-13)19-9-6-10-20(17,18)4-2/h5,7-8,12,14H,3-4,6,9-11,16H2,1-2H3.
What are the key properties of 1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine?
1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine has a molecular weight of 299.44 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine is sourced from PubChem (CID 65095474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).