1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid

C10H15NO3S — CID 174954701

IUPAC1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid
SMILESCOc1ccc(CNC(C)S(=O)O)cc1
InChIInChI=1S/C10H15NO3S/c1-8(15(12)13)11-7-9-3-5-10(14-2)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,12,13)
InChIKeyFIQJHPFYPXZJGL-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.35
Rot. Bonds5

About 1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid

1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid (PubChem CID 174954701) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid
PubChem CID174954701
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid
SMILESCOc1ccc(CNC(C)S(=O)O)cc1
InChIInChI=1S/C10H15NO3S/c1-8(15(12)13)11-7-9-3-5-10(14-2)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,12,13)
InChIKeyFIQJHPFYPXZJGL-UHFFFAOYSA-N
XLogP1.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid 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

methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
ethane;2-[(4-methoxyphenyl)methylamino]propanoic acid
CID 91562631
(2S)-2-[(4-methoxyphenyl)methylamino]propanal
CID 151027433
methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105717
methyl (3R)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105718
4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid
CID 20646788
[4-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]phenyl]methanol
CID 107230230
2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 813075
N-[[4-[(4-methoxyphenoxy)methyl]phenyl]methyl]propan-2-amine
CID 62459407
(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311
methyl (4S)-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;sulfane
CID 162160332
2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)propan-1-one
CID 82100112

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid (CID 174954701) is 1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid is COc1ccc(CNC(C)S(=O)O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid?
The InChIKey is FIQJHPFYPXZJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-8(15(12)13)11-7-9-3-5-10(14-2)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,12,13).
What are the key properties of 1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid?
1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid has a molecular weight of 229.30 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methylamino]ethanesulfinic acid is sourced from PubChem (CID 174954701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).