1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine

C15H25NO3S — CID 115494825

IUPAC1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine
SMILESCCS(=O)(=O)CCCOc1ccc(CC(C)NC)cc1
InChIInChI=1S/C15H25NO3S/c1-4-20(17,18)11-5-10-19-15-8-6-14(7-9-15)12-13(2)16-3/h6-9,13,16H,4-5,10-12H2,1-3H3
InChIKeyDFJAVRODDUWRDX-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.04
Rot. Bonds9

About 1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine

1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine (PubChem CID 115494825) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine
PubChem CID115494825
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine
SMILESCCS(=O)(=O)CCCOc1ccc(CC(C)NC)cc1
InChIInChI=1S/C15H25NO3S/c1-4-20(17,18)11-5-10-19-15-8-6-14(7-9-15)12-13(2)16-3/h6-9,13,16H,4-5,10-12H2,1-3H3
InChIKeyDFJAVRODDUWRDX-UHFFFAOYSA-N
XLogP2.04
TPSA55.40 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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-ethylsulfonylethoxy)phenyl]-N-propylpropan-2-amine
CID 115495201
N-methyl-1-(4-pent-4-enoxyphenyl)propan-2-amine
CID 113322961
1-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene
CID 65098386
[4-(3-ethylsulfonylpropoxy)phenyl]methanamine
CID 64697792
N-methyl-1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine
CID 115494634
1-[4-(2-ethylsulfonylethoxy)phenyl]propan-2-amine
CID 54930795
N-ethyl-1-[4-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106722425
N-methyl-1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-2-amine
CID 115494781
N-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine
CID 106722068
2-methyl-1-[4-[2-(methylamino)propyl]phenoxy]propan-2-ol
CID 115494621
2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid
CID 10236117
1-[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]-N-methylpropan-2-amine
CID 110447832

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine?
The IUPAC name of 1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine (CID 115494825) is 1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine is CCS(=O)(=O)CCCOc1ccc(CC(C)NC)cc1.
What is the InChIKey of 1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine?
The InChIKey is DFJAVRODDUWRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-4-20(17,18)11-5-10-19-15-8-6-14(7-9-15)12-13(2)16-3/h6-9,13,16H,4-5,10-12H2,1-3H3.
What are the key properties of 1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine?
1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine has a molecular weight of 299.44 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine is sourced from PubChem (CID 115494825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).