1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene

C13H19N2O2S- — CID 91357847

IUPAC1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene
SMILESCC(CNCc1ccccc1NS(=O)[O-])C1CC1
InChIInChI=1S/C13H20N2O2S/c1-10(11-6-7-11)8-14-9-12-4-2-3-5-13(12)15-18(16)17/h2-5,10-11,14-15H,6-9H2,1H3,(H,16,17)/p-1
InChIKeyRBJQHLIXAKFEEN-UHFFFAOYSA-M
MW267.37 g/mol
LogP2.03
Rot. Bonds7

About 1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene

1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene (PubChem CID 91357847) has the molecular formula C13H19N2O2S- and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene.

Molecular Properties

Compound Name1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene
PubChem CID91357847
Molecular FormulaC13H19N2O2S-
Molecular Weight267.37 g/mol
Exact Mass267.12
IUPAC Name1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene
SMILESCC(CNCc1ccccc1NS(=O)[O-])C1CC1
InChIInChI=1S/C13H20N2O2S/c1-10(11-6-7-11)8-14-9-12-4-2-3-5-13(12)15-18(16)17/h2-5,10-11,14-15H,6-9H2,1H3,(H,16,17)/p-1
InChIKeyRBJQHLIXAKFEEN-UHFFFAOYSA-M
XLogP2.03
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene?
The IUPAC name of 1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene (CID 91357847) is 1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene.
What is the SMILES notation for 1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene?
The canonical SMILES for 1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene is CC(CNCc1ccccc1NS(=O)[O-])C1CC1.
What is the InChIKey of 1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene?
The InChIKey is RBJQHLIXAKFEEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20N2O2S/c1-10(11-6-7-11)8-14-9-12-4-2-3-5-13(12)15-18(16)17/h2-5,10-11,14-15H,6-9H2,1H3,(H,16,17)/p-1.
What are the key properties of 1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene?
1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene has a molecular weight of 267.37 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene is sourced from PubChem (CID 91357847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).