3-(dibenzylamino)propane-1-sulfinic acid

C17H21NO2S — CID 58794610

IUPAC3-(dibenzylamino)propane-1-sulfinic acid
SMILESO=S(O)CCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H21NO2S/c19-21(20)13-7-12-18(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2,(H,19,20)
InChIKeyPJTWUXHIVFZYGZ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.30
Rot. Bonds8

About 3-(dibenzylamino)propane-1-sulfinic acid

3-(dibenzylamino)propane-1-sulfinic acid (PubChem CID 58794610) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-(dibenzylamino)propane-1-sulfinic acid.

Molecular Properties

Compound Name3-(dibenzylamino)propane-1-sulfinic acid
PubChem CID58794610
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name3-(dibenzylamino)propane-1-sulfinic acid
SMILESO=S(O)CCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H21NO2S/c19-21(20)13-7-12-18(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2,(H,19,20)
InChIKeyPJTWUXHIVFZYGZ-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 134925977
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N-benzyl-3-bromo-N-(3-bromopropyl)propan-1-amine
CID 23242798
azane;3-(dibenzylamino)propanoic acid
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4-(dibenzylamino)butanehydrazide
CID 130159101
3-(1,3,2-benzodioxaborol-2-yl)-N,N-dibenzylpropan-1-amine
CID 11792643
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
N,N-dibenzylpropan-1-amine
CID 10840212
[propyl(sulfino)amino]methylbenzene
CID 57043220
3-[benzyl-(3-oxo-3-phenylpropyl)amino]-1-phenylpropan-1-one
CID 135021147

Frequently Asked Questions

What is the IUPAC name of 3-(dibenzylamino)propane-1-sulfinic acid?
The IUPAC name of 3-(dibenzylamino)propane-1-sulfinic acid (CID 58794610) is 3-(dibenzylamino)propane-1-sulfinic acid.
What is the SMILES notation for 3-(dibenzylamino)propane-1-sulfinic acid?
The canonical SMILES for 3-(dibenzylamino)propane-1-sulfinic acid is O=S(O)CCCN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-(dibenzylamino)propane-1-sulfinic acid?
The InChIKey is PJTWUXHIVFZYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c19-21(20)13-7-12-18(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2,(H,19,20).
What are the key properties of 3-(dibenzylamino)propane-1-sulfinic acid?
3-(dibenzylamino)propane-1-sulfinic acid has a molecular weight of 303.43 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibenzylamino)propane-1-sulfinic acid is sourced from PubChem (CID 58794610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).