3-[2-(aminomethyl)phenyl]benzenesulfinic acid

C13H13NO2S — CID 174661074

IUPAC3-[2-(aminomethyl)phenyl]benzenesulfinic acid
SMILESNCc1ccccc1-c1cccc(S(=O)O)c1
InChIInChI=1S/C13H13NO2S/c14-9-11-4-1-2-7-13(11)10-5-3-6-12(8-10)17(15)16/h1-8H,9,14H2,(H,15,16)
InChIKeyRPCGXJOLHXBZHG-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.39
Rot. Bonds3

About 3-[2-(aminomethyl)phenyl]benzenesulfinic acid

3-[2-(aminomethyl)phenyl]benzenesulfinic acid (PubChem CID 174661074) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-[2-(aminomethyl)phenyl]benzenesulfinic acid.

Molecular Properties

Compound Name3-[2-(aminomethyl)phenyl]benzenesulfinic acid
PubChem CID174661074
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name3-[2-(aminomethyl)phenyl]benzenesulfinic acid
SMILESNCc1ccccc1-c1cccc(S(=O)O)c1
InChIInChI=1S/C13H13NO2S/c14-9-11-4-1-2-7-13(11)10-5-3-6-12(8-10)17(15)16/h1-8H,9,14H2,(H,15,16)
InChIKeyRPCGXJOLHXBZHG-UHFFFAOYSA-N
XLogP2.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(aminomethyl)phenyl]benzenesulfinic 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

Benzenesulfonamide, N-benzyl-
CID 95236
4-Methyl-N-(2-methyl-benzyl)-benzenesulfonamide
CID 789719
4-(Aminomethyl)benzenesulfonic acid
CID 188962
alpha-(3-Methylsulfonylphenyl)benzylamine
CID 24689082
N-(2-Methylbenzyl)benzenesulfonamide
CID 789717
N-benzyl-3,4-dimethylbenzenesulfonamide
CID 1339279
N-benzyl-3-methylbenzenesulfonamide
CID 2433190
4-(Aminomethyl)-3-methylbenzenesulfonamide
CID 86811731
N-benzyl-2,3,4-trimethylbenzenesulfonamide
CID 801820
N-tosyl-2-allylbenzylamine
CID 12910262
N-(2-phenylprop-2-enyl)benzenesulfonamide
CID 13610994
2-(Aminomethyl)benzene-1-sulfonic acid
CID 23355520

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)phenyl]benzenesulfinic acid?
The IUPAC name of 3-[2-(aminomethyl)phenyl]benzenesulfinic acid (CID 174661074) is 3-[2-(aminomethyl)phenyl]benzenesulfinic acid.
What is the SMILES notation for 3-[2-(aminomethyl)phenyl]benzenesulfinic acid?
The canonical SMILES for 3-[2-(aminomethyl)phenyl]benzenesulfinic acid is NCc1ccccc1-c1cccc(S(=O)O)c1.
What is the InChIKey of 3-[2-(aminomethyl)phenyl]benzenesulfinic acid?
The InChIKey is RPCGXJOLHXBZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c14-9-11-4-1-2-7-13(11)10-5-3-6-12(8-10)17(15)16/h1-8H,9,14H2,(H,15,16).
What are the key properties of 3-[2-(aminomethyl)phenyl]benzenesulfinic acid?
3-[2-(aminomethyl)phenyl]benzenesulfinic acid has a molecular weight of 247.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)phenyl]benzenesulfinic acid is sourced from PubChem (CID 174661074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).