1-amino-3-(methylamino)-2-[(sulfinatoamino)methyl]benzene

C8H12N3O2S- — CID 89128026

IUPAC1-amino-3-(methylamino)-2-[(sulfinatoamino)methyl]benzene
SMILESCNc1cccc(N)c1CNS(=O)[O-]
InChIInChI=1S/C8H13N3O2S/c1-10-8-4-2-3-7(9)6(8)5-11-14(12)13/h2-4,10-11H,5,9H2,1H3,(H,12,13)/p-1
InChIKeyJQKJMTVKUPQHED-UHFFFAOYSA-M
MW214.27 g/mol
LogP0.19
Rot. Bonds4

About 1-amino-3-(methylamino)-2-[(sulfinatoamino)methyl]benzene

1-amino-3-(methylamino)-2-[(sulfinatoamino)methyl]benzene (PubChem CID 89128026) has the molecular formula C8H12N3O2S- and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-amino-3-(methylamino)-2-[(sulfinatoamino)methyl]benzene.

Molecular Properties

Compound Name1-amino-3-(methylamino)-2-[(sulfinatoamino)methyl]benzene
PubChem CID89128026
Molecular FormulaC8H12N3O2S-
Molecular Weight214.27 g/mol
Exact Mass214.07
IUPAC Name1-amino-3-(methylamino)-2-[(sulfinatoamino)methyl]benzene
SMILESCNc1cccc(N)c1CNS(=O)[O-]
InChIInChI=1S/C8H13N3O2S/c1-10-8-4-2-3-7(9)6(8)5-11-14(12)13/h2-4,10-11H,5,9H2,1H3,(H,12,13)/p-1
InChIKeyJQKJMTVKUPQHED-UHFFFAOYSA-M
XLogP0.19
TPSA90.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(methylamino)-5-[(sulfinatoamino)methyl]naphthalene
CID 67383141
(2-amino-6-methylphenyl)methanesulfinate
CID 89243020
ethane;2-N-methylbenzene-1,2-diamine
CID 91146948
[2-(methylamino)phenyl]methanesulfinate
CID 130412847
bis(2-N-methylbenzene-1,2-diamine);sulfuric acid
CID 157216525
3-bromo-2-(propan-2-ylsulfinylmethyl)aniline
CID 61289455
3-chloro-2-[(chloroamino)methyl]aniline
CID 57472377
2-ethylaniline;1-N,2-N,2-N-trimethylbenzene-1,2-diamine
CID 161139066
N-(3-amino-2-methylphenyl)propane-1-sulfinamide
CID 127006142
2-methyl-5-[(sulfinatoamino)methyl]pyrazine
CID 68551055
hydrogen sulfite;naphthalen-1-amine
CID 174331156
2-(aminomethyl)benzene-1,3-diamine
CID 18451650

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(methylamino)-2-[(sulfinatoamino)methyl]benzene?
The IUPAC name of 1-amino-3-(methylamino)-2-[(sulfinatoamino)methyl]benzene (CID 89128026) is 1-amino-3-(methylamino)-2-[(sulfinatoamino)methyl]benzene.
What is the SMILES notation for 1-amino-3-(methylamino)-2-[(sulfinatoamino)methyl]benzene?
The canonical SMILES for 1-amino-3-(methylamino)-2-[(sulfinatoamino)methyl]benzene is CNc1cccc(N)c1CNS(=O)[O-].
What is the InChIKey of 1-amino-3-(methylamino)-2-[(sulfinatoamino)methyl]benzene?
The InChIKey is JQKJMTVKUPQHED-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H13N3O2S/c1-10-8-4-2-3-7(9)6(8)5-11-14(12)13/h2-4,10-11H,5,9H2,1H3,(H,12,13)/p-1.
What are the key properties of 1-amino-3-(methylamino)-2-[(sulfinatoamino)methyl]benzene?
1-amino-3-(methylamino)-2-[(sulfinatoamino)methyl]benzene has a molecular weight of 214.27 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(methylamino)-2-[(sulfinatoamino)methyl]benzene is sourced from PubChem (CID 89128026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).