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

C₁₃H₁₉N₂O₂S- — CID 91357847

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 Name: 1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene
• PubChem CID: 91357847
• Molecular Formula: C₁₃H₁₉N₂O₂S-
• Molecular Weight: 267.37 g/mol
• Exact Mass: 267.12
• IUPAC Name: 1-[(2-cyclopropylpropylamino)methyl]-2-(sulfinatoamino)benzene
• SMILES: CC(CNCc1ccccc1NS(=O)[O-])C1CC1
• InChI: 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
• InChIKey: RBJQHLIXAKFEEN-UHFFFAOYSA-M
• XLogP: 2.03
• TPSA: 64.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	267.37
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 91357847 — identifiers, structure, computed properties (public domain)

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