3-(4-aminophenyl)-N-tert-butylsulfanyloxetan-3-amine

C13H20N2OS — CID 130245863

IUPAC3-(4-aminophenyl)-N-tert-butylsulfanyloxetan-3-amine
SMILESCC(C)(C)SNC1(c2ccc(N)cc2)COC1
InChIInChI=1S/C13H20N2OS/c1-12(2,3)17-15-13(8-16-9-13)10-4-6-11(14)7-5-10/h4-7,15H,8-9,14H2,1-3H3
InChIKeyRCCCGFPBOABFSK-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.53
Rot. Bonds3

About 3-(4-aminophenyl)-N-tert-butylsulfanyloxetan-3-amine

3-(4-aminophenyl)-N-tert-butylsulfanyloxetan-3-amine (PubChem CID 130245863) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-tert-butylsulfanyloxetan-3-amine.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-tert-butylsulfanyloxetan-3-amine
PubChem CID130245863
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name3-(4-aminophenyl)-N-tert-butylsulfanyloxetan-3-amine
SMILESCC(C)(C)SNC1(c2ccc(N)cc2)COC1
InChIInChI=1S/C13H20N2OS/c1-12(2,3)17-15-13(8-16-9-13)10-4-6-11(14)7-5-10/h4-7,15H,8-9,14H2,1-3H3
InChIKeyRCCCGFPBOABFSK-UHFFFAOYSA-N
XLogP2.53
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-tert-butylsulfanyloxetan-3-amine?
The IUPAC name of 3-(4-aminophenyl)-N-tert-butylsulfanyloxetan-3-amine (CID 130245863) is 3-(4-aminophenyl)-N-tert-butylsulfanyloxetan-3-amine.
What is the SMILES notation for 3-(4-aminophenyl)-N-tert-butylsulfanyloxetan-3-amine?
The canonical SMILES for 3-(4-aminophenyl)-N-tert-butylsulfanyloxetan-3-amine is CC(C)(C)SNC1(c2ccc(N)cc2)COC1.
What is the InChIKey of 3-(4-aminophenyl)-N-tert-butylsulfanyloxetan-3-amine?
The InChIKey is RCCCGFPBOABFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-12(2,3)17-15-13(8-16-9-13)10-4-6-11(14)7-5-10/h4-7,15H,8-9,14H2,1-3H3.
What are the key properties of 3-(4-aminophenyl)-N-tert-butylsulfanyloxetan-3-amine?
3-(4-aminophenyl)-N-tert-butylsulfanyloxetan-3-amine has a molecular weight of 252.38 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-tert-butylsulfanyloxetan-3-amine is sourced from PubChem (CID 130245863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).