N-[[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine

C17H27NOS — CID 116524186

IUPACN-[[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(SCC2CCC(C)(C)O2)cc1
InChIInChI=1S/C17H27NOS/c1-13(2)18-11-14-5-7-16(8-6-14)20-12-15-9-10-17(3,4)19-15/h5-8,13,15,18H,9-12H2,1-4H3
InChIKeyNPHQBGIFACGVIR-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.23
Rot. Bonds6

About N-[[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine

N-[[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 116524186) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is N-[[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
PubChem CID116524186
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC NameN-[[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(SCC2CCC(C)(C)O2)cc1
InChIInChI=1S/C17H27NOS/c1-13(2)18-11-14-5-7-16(8-6-14)20-12-15-9-10-17(3,4)19-15/h5-8,13,15,18H,9-12H2,1-4H3
InChIKeyNPHQBGIFACGVIR-UHFFFAOYSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine (CID 116524186) is N-[[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(SCC2CCC(C)(C)O2)cc1.
What is the InChIKey of N-[[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is NPHQBGIFACGVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-13(2)18-11-14-5-7-16(8-6-14)20-12-15-9-10-17(3,4)19-15/h5-8,13,15,18H,9-12H2,1-4H3.
What are the key properties of N-[[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine?
N-[[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine has a molecular weight of 293.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 116524186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).