N-[3-(3-aminophenyl)oxetan-3-yl]-N,2-dimethylpropane-2-sulfinamide

C14H22N2O2S — CID 166844917

IUPACN-[3-(3-aminophenyl)oxetan-3-yl]-N,2-dimethylpropane-2-sulfinamide
SMILESCN(S(=O)C(C)(C)C)C1(c2cccc(N)c2)COC1
InChIInChI=1S/C14H22N2O2S/c1-13(2,3)19(17)16(4)14(9-18-10-14)11-6-5-7-12(15)8-11/h5-8H,9-10,15H2,1-4H3
InChIKeyDSVWAOXRTSMYNI-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.89
Rot. Bonds3

About N-[3-(3-aminophenyl)oxetan-3-yl]-N,2-dimethylpropane-2-sulfinamide

N-[3-(3-aminophenyl)oxetan-3-yl]-N,2-dimethylpropane-2-sulfinamide (PubChem CID 166844917) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-[3-(3-aminophenyl)oxetan-3-yl]-N,2-dimethylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[3-(3-aminophenyl)oxetan-3-yl]-N,2-dimethylpropane-2-sulfinamide
PubChem CID166844917
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC NameN-[3-(3-aminophenyl)oxetan-3-yl]-N,2-dimethylpropane-2-sulfinamide
SMILESCN(S(=O)C(C)(C)C)C1(c2cccc(N)c2)COC1
InChIInChI=1S/C14H22N2O2S/c1-13(2,3)19(17)16(4)14(9-18-10-14)11-6-5-7-12(15)8-11/h5-8H,9-10,15H2,1-4H3
InChIKeyDSVWAOXRTSMYNI-UHFFFAOYSA-N
XLogP1.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminophenyl)oxetan-3-yl]-N,2-dimethylpropane-2-sulfinamide?
The IUPAC name of N-[3-(3-aminophenyl)oxetan-3-yl]-N,2-dimethylpropane-2-sulfinamide (CID 166844917) is N-[3-(3-aminophenyl)oxetan-3-yl]-N,2-dimethylpropane-2-sulfinamide.
What is the SMILES notation for N-[3-(3-aminophenyl)oxetan-3-yl]-N,2-dimethylpropane-2-sulfinamide?
The canonical SMILES for N-[3-(3-aminophenyl)oxetan-3-yl]-N,2-dimethylpropane-2-sulfinamide is CN(S(=O)C(C)(C)C)C1(c2cccc(N)c2)COC1.
What is the InChIKey of N-[3-(3-aminophenyl)oxetan-3-yl]-N,2-dimethylpropane-2-sulfinamide?
The InChIKey is DSVWAOXRTSMYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-13(2,3)19(17)16(4)14(9-18-10-14)11-6-5-7-12(15)8-11/h5-8H,9-10,15H2,1-4H3.
What are the key properties of N-[3-(3-aminophenyl)oxetan-3-yl]-N,2-dimethylpropane-2-sulfinamide?
N-[3-(3-aminophenyl)oxetan-3-yl]-N,2-dimethylpropane-2-sulfinamide has a molecular weight of 282.41 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminophenyl)oxetan-3-yl]-N,2-dimethylpropane-2-sulfinamide is sourced from PubChem (CID 166844917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).