6-amino-2-(aminomethyl)-3-methoxybenzenesulfonic acid

C8H12N2O4S — CID 22616944

IUPAC6-amino-2-(aminomethyl)-3-methoxybenzenesulfonic acid
SMILESCOc1ccc(N)c(S(=O)(=O)O)c1CN
InChIInChI=1S/C8H12N2O4S/c1-14-7-3-2-6(10)8(5(7)4-9)15(11,12)13/h2-3H,4,9-10H2,1H3,(H,11,12,13)
InChIKeyPXAKYGVDSAQIRG-UHFFFAOYSA-N
MW232.26 g/mol
LogP-0.02
Rot. Bonds3

About 6-amino-2-(aminomethyl)-3-methoxybenzenesulfonic acid

6-amino-2-(aminomethyl)-3-methoxybenzenesulfonic acid (PubChem CID 22616944) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is 6-amino-2-(aminomethyl)-3-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name6-amino-2-(aminomethyl)-3-methoxybenzenesulfonic acid
PubChem CID22616944
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Name6-amino-2-(aminomethyl)-3-methoxybenzenesulfonic acid
SMILESCOc1ccc(N)c(S(=O)(=O)O)c1CN
InChIInChI=1S/C8H12N2O4S/c1-14-7-3-2-6(10)8(5(7)4-9)15(11,12)13/h2-3H,4,9-10H2,1H3,(H,11,12,13)
InChIKeyPXAKYGVDSAQIRG-UHFFFAOYSA-N
XLogP-0.02
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3,6-dimethoxy-2-methylsulfonylphenyl)methanamine
CID 117365219
2-amino-3,6-dimethoxybenzenesulfonic acid
CID 19746586
2,6-dimethoxynaphthalene-1,5-disulfonic acid
CID 15186435
(2-ethyl-3,6-dimethoxyphenyl)methanamine
CID 84666315
6-amino-2-cyano-3-ethoxybenzenesulfonic acid
CID 154186892
2-(2,6-diamino-3-methoxyphenyl)acetic acid
CID 171010490
3-amino-4-methoxybenzenesulfonic acid;molecular nitrogen
CID 175429232
2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid
CID 117438167
2,4-dimethoxyaniline;sulfuric acid
CID 160678823
6-amino-2-hydroxy-3-methoxybenzoic acid
CID 84768914
2-(6-amino-2-fluoro-3-methoxyphenyl)acetic acid
CID 171034052
2-amino-5-methoxybenzene-1,4-disulfonic acid;benzene
CID 163746802

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(aminomethyl)-3-methoxybenzenesulfonic acid?
The IUPAC name of 6-amino-2-(aminomethyl)-3-methoxybenzenesulfonic acid (CID 22616944) is 6-amino-2-(aminomethyl)-3-methoxybenzenesulfonic acid.
What is the SMILES notation for 6-amino-2-(aminomethyl)-3-methoxybenzenesulfonic acid?
The canonical SMILES for 6-amino-2-(aminomethyl)-3-methoxybenzenesulfonic acid is COc1ccc(N)c(S(=O)(=O)O)c1CN.
What is the InChIKey of 6-amino-2-(aminomethyl)-3-methoxybenzenesulfonic acid?
The InChIKey is PXAKYGVDSAQIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-14-7-3-2-6(10)8(5(7)4-9)15(11,12)13/h2-3H,4,9-10H2,1H3,(H,11,12,13).
What are the key properties of 6-amino-2-(aminomethyl)-3-methoxybenzenesulfonic acid?
6-amino-2-(aminomethyl)-3-methoxybenzenesulfonic acid has a molecular weight of 232.26 g/mol, XLogP of -0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(aminomethyl)-3-methoxybenzenesulfonic acid is sourced from PubChem (CID 22616944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).