[3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine

C15H23NO4S — CID 64696420

IUPAC[3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine
SMILESNCc1cccc(OCCCS(=O)(=O)C2CCOCC2)c1
InChIInChI=1S/C15H23NO4S/c16-12-13-3-1-4-14(11-13)20-7-2-10-21(17,18)15-5-8-19-9-6-15/h1,3-4,11,15H,2,5-10,12,16H2
InChIKeyFZVYZMGMTTXZQT-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.51
Rot. Bonds7

About [3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine

[3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine (PubChem CID 64696420) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is [3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine
PubChem CID64696420
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name[3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine
SMILESNCc1cccc(OCCCS(=O)(=O)C2CCOCC2)c1
InChIInChI=1S/C15H23NO4S/c16-12-13-3-1-4-14(11-13)20-7-2-10-21(17,18)15-5-8-19-9-6-15/h1,3-4,11,15H,2,5-10,12,16H2
InChIKeyFZVYZMGMTTXZQT-UHFFFAOYSA-N
XLogP1.51
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine 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

[3-(3-cyclopentylsulfonylpropoxy)phenyl]methanamine
CID 64696416
[3-(2-cyclopentylsulfonylethoxy)phenyl]methanamine
CID 64696203
3-[3-(aminomethyl)phenoxy]propane-1-sulfonamide
CID 174751701
[3-(3-cyclohexyloxypropoxy)phenyl]methanamine
CID 43253956
1-benzyl-7-(3-cyclopropylsulfonylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 161388678
[3-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
CID 115559129
[3-(3-ethoxypropoxy)phenyl]methanamine
CID 43253998
[3-[5-[4-(oxan-4-yl)butoxy]pyrimidin-2-yl]phenyl]methanamine
CID 90740957
[3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]phenyl]methanamine
CID 106497510
2-[3-(aminomethyl)phenoxy]ethanol
CID 21465373
5-[3-(aminomethyl)phenoxy]pentan-1-ol
CID 62228589
[3-[5-[3-(aminomethyl)phenyl]peroxypentoxy]phenyl]methanamine
CID 22002116

Frequently Asked Questions

What is the IUPAC name of [3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine?
The IUPAC name of [3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine (CID 64696420) is [3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine.
What is the SMILES notation for [3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine?
The canonical SMILES for [3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine is NCc1cccc(OCCCS(=O)(=O)C2CCOCC2)c1.
What is the InChIKey of [3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine?
The InChIKey is FZVYZMGMTTXZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c16-12-13-3-1-4-14(11-13)20-7-2-10-21(17,18)15-5-8-19-9-6-15/h1,3-4,11,15H,2,5-10,12,16H2.
What are the key properties of [3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine?
[3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine has a molecular weight of 313.42 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(oxan-4-ylsulfonyl)propoxy]phenyl]methanamine is sourced from PubChem (CID 64696420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).