[2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine

C13H21NO4S — CID 65344155

IUPAC[2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine
SMILESCOCCCS(=O)(=O)Cc1ccc(OC)c(CN)c1
InChIInChI=1S/C13H21NO4S/c1-17-6-3-7-19(15,16)10-11-4-5-13(18-2)12(8-11)9-14/h4-5,8H,3,6-7,9-10,14H2,1-2H3
InChIKeyVYPUQWHMZSOPNE-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.11
Rot. Bonds8

About [2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine

[2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine (PubChem CID 65344155) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is [2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine
PubChem CID65344155
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name[2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine
SMILESCOCCCS(=O)(=O)Cc1ccc(OC)c(CN)c1
InChIInChI=1S/C13H21NO4S/c1-17-6-3-7-19(15,16)10-11-4-5-13(18-2)12(8-11)9-14/h4-5,8H,3,6-7,9-10,14H2,1-2H3
InChIKeyVYPUQWHMZSOPNE-UHFFFAOYSA-N
XLogP1.11
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-methoxy-5-(3-methoxypropylsulfonylmethyl)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

[5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine
CID 65343819
4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline
CID 63855745
1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone
CID 60776413
[4-methoxy-3-(propylsulfonylmethyl)phenyl]methanamine
CID 64646888
[2-methoxy-5-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
CID 65343771
[3-(tert-butylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64645567
[2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methanamine
CID 103401488
[3-(benzylsulfonylmethyl)-4-methoxyphenyl]methanamine
CID 64646753
N-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine
CID 64646928
[2-methoxy-4-(methylsulfonylmethyl)phenyl]methanamine
CID 106794463
[2-methoxy-5-(methylsulfinylmethyl)phenyl]methanamine
CID 81332900
3-methoxy-4-(2-methoxyethylsulfonylmethyl)aniline
CID 114112344

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine?
The IUPAC name of [2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine (CID 65344155) is [2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine.
What is the SMILES notation for [2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine?
The canonical SMILES for [2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine is COCCCS(=O)(=O)Cc1ccc(OC)c(CN)c1.
What is the InChIKey of [2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine?
The InChIKey is VYPUQWHMZSOPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-17-6-3-7-19(15,16)10-11-4-5-13(18-2)12(8-11)9-14/h4-5,8H,3,6-7,9-10,14H2,1-2H3.
What are the key properties of [2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine?
[2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine has a molecular weight of 287.38 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine is sourced from PubChem (CID 65344155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).