[3-(aminomethyl)anilino]methanesulfinic acid

C8H12N2O2S — CID 174465749

IUPAC[3-(aminomethyl)anilino]methanesulfinic acid
SMILESNCc1cccc(NCS(=O)O)c1
InChIInChI=1S/C8H12N2O2S/c9-5-7-2-1-3-8(4-7)10-6-13(11)12/h1-4,10H,5-6,9H2,(H,11,12)
InChIKeyKXROOGJANCSMNF-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.74
Rot. Bonds4

About [3-(aminomethyl)anilino]methanesulfinic acid

[3-(aminomethyl)anilino]methanesulfinic acid (PubChem CID 174465749) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is [3-(aminomethyl)anilino]methanesulfinic acid.

Molecular Properties

Compound Name[3-(aminomethyl)anilino]methanesulfinic acid
PubChem CID174465749
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name[3-(aminomethyl)anilino]methanesulfinic acid
SMILESNCc1cccc(NCS(=O)O)c1
InChIInChI=1S/C8H12N2O2S/c9-5-7-2-1-3-8(4-7)10-6-13(11)12/h1-4,10H,5-6,9H2,(H,11,12)
InChIKeyKXROOGJANCSMNF-UHFFFAOYSA-N
XLogP0.74
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-N-[3-(aminomethyl)phenyl]aniline
CID 174680323
2-[3-(aminomethyl)anilino]-N-methylacetamide
CID 144916665
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
2-[3-(aminomethyl)anilino]propanoic acid
CID 174745837
1-[3-(aminomethyl)phenyl]-3-phenylurea;hydrochloride
CID 47003161
methyl 3-[3-(aminomethyl)anilino]benzoate
CID 117027328
N-[3-(aminomethyl)phenyl]-2-methylpropanamide
CID 16773966
N-[3-(aminomethyl)phenyl]-3-(3-methylbutan-2-ylsulfinyl)propanamide
CID 107767041
N-[3-(aminomethyl)phenyl]methanesulfonamide
CID 10495443
N-[3-(aminomethyl)phenyl]-2-bromobenzenesulfonamide
CID 63254732
2-[3-[3-(aminomethyl)benzoyl]anilino]acetic acid
CID 70089675
2-amino-N-[3-(aminomethyl)phenyl]propanamide
CID 62070130

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)anilino]methanesulfinic acid?
The IUPAC name of [3-(aminomethyl)anilino]methanesulfinic acid (CID 174465749) is [3-(aminomethyl)anilino]methanesulfinic acid.
What is the SMILES notation for [3-(aminomethyl)anilino]methanesulfinic acid?
The canonical SMILES for [3-(aminomethyl)anilino]methanesulfinic acid is NCc1cccc(NCS(=O)O)c1.
What is the InChIKey of [3-(aminomethyl)anilino]methanesulfinic acid?
The InChIKey is KXROOGJANCSMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c9-5-7-2-1-3-8(4-7)10-6-13(11)12/h1-4,10H,5-6,9H2,(H,11,12).
What are the key properties of [3-(aminomethyl)anilino]methanesulfinic acid?
[3-(aminomethyl)anilino]methanesulfinic acid has a molecular weight of 200.26 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)anilino]methanesulfinic acid is sourced from PubChem (CID 174465749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).