[4-(3-ethylsulfonylpropoxy)phenyl]methanamine

C12H19NO3S — CID 64697792

IUPAC[4-(3-ethylsulfonylpropoxy)phenyl]methanamine
SMILESCCS(=O)(=O)CCCOc1ccc(CN)cc1
InChIInChI=1S/C12H19NO3S/c1-2-17(14,15)9-3-8-16-12-6-4-11(10-13)5-7-12/h4-7H,2-3,8-10,13H2,1H3
InChIKeyCNTWZQHNHGVJHL-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.35
Rot. Bonds7

About [4-(3-ethylsulfonylpropoxy)phenyl]methanamine

[4-(3-ethylsulfonylpropoxy)phenyl]methanamine (PubChem CID 64697792) has the molecular formula C12H19NO3S and a molecular weight of 257.36 g/mol. Its IUPAC name is [4-(3-ethylsulfonylpropoxy)phenyl]methanamine.

Molecular Properties

Compound Name[4-(3-ethylsulfonylpropoxy)phenyl]methanamine
PubChem CID64697792
Molecular FormulaC12H19NO3S
Molecular Weight257.36 g/mol
Exact Mass257.11
IUPAC Name[4-(3-ethylsulfonylpropoxy)phenyl]methanamine
SMILESCCS(=O)(=O)CCCOc1ccc(CN)cc1
InChIInChI=1S/C12H19NO3S/c1-2-17(14,15)9-3-8-16-12-6-4-11(10-13)5-7-12/h4-7H,2-3,8-10,13H2,1H3
InChIKeyCNTWZQHNHGVJHL-UHFFFAOYSA-N
XLogP1.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.35
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-(chloromethyl)-4-(3-ethylsulfonylpropoxy)benzene
CID 65098386
3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 65095768
(4-decoxyphenyl)methanamine
CID 55187501
[4-(4-butoxyphenyl)phenyl]methanamine
CID 43366436
ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate
CID 64698855
1-[4-(2-ethylsulfonylethoxy)phenyl]propan-2-amine
CID 54930795
1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine
CID 115494825
methyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate
CID 64698852
[4-[2-(2-butoxyethoxy)ethoxy]phenyl]methanamine
CID 43254346
2-[4-(3-methylsulfonylpropoxy)phenyl]ethanamine
CID 63190771
[4-(4-propoxyphenoxy)phenyl]methanamine
CID 28971093
[4-(3-pentoxypropoxy)phenyl]methanamine
CID 43275017

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethylsulfonylpropoxy)phenyl]methanamine?
The IUPAC name of [4-(3-ethylsulfonylpropoxy)phenyl]methanamine (CID 64697792) is [4-(3-ethylsulfonylpropoxy)phenyl]methanamine.
What is the SMILES notation for [4-(3-ethylsulfonylpropoxy)phenyl]methanamine?
The canonical SMILES for [4-(3-ethylsulfonylpropoxy)phenyl]methanamine is CCS(=O)(=O)CCCOc1ccc(CN)cc1.
What is the InChIKey of [4-(3-ethylsulfonylpropoxy)phenyl]methanamine?
The InChIKey is CNTWZQHNHGVJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-2-17(14,15)9-3-8-16-12-6-4-11(10-13)5-7-12/h4-7H,2-3,8-10,13H2,1H3.
What are the key properties of [4-(3-ethylsulfonylpropoxy)phenyl]methanamine?
[4-(3-ethylsulfonylpropoxy)phenyl]methanamine has a molecular weight of 257.36 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethylsulfonylpropoxy)phenyl]methanamine is sourced from PubChem (CID 64697792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).