N-[[2-chloro-6-(oxan-4-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine

C16H24ClNOS — CID 63813329

IUPACN-[[2-chloro-6-(oxan-4-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1c(Cl)cccc1SC1CCOCC1
InChIInChI=1S/C16H24ClNOS/c1-16(2,3)18-11-13-14(17)5-4-6-15(13)20-12-7-9-19-10-8-12/h4-6,12,18H,7-11H2,1-3H3
InChIKeyALBIPNATSWSAAG-UHFFFAOYSA-N
MW313.89 g/mol
LogP4.50
Rot. Bonds4

About N-[[2-chloro-6-(oxan-4-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine

N-[[2-chloro-6-(oxan-4-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63813329) has the molecular formula C16H24ClNOS and a molecular weight of 313.89 g/mol. Its IUPAC name is N-[[2-chloro-6-(oxan-4-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-(oxan-4-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID63813329
Molecular FormulaC16H24ClNOS
Molecular Weight313.89 g/mol
Exact Mass313.13
IUPAC NameN-[[2-chloro-6-(oxan-4-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1c(Cl)cccc1SC1CCOCC1
InChIInChI=1S/C16H24ClNOS/c1-16(2,3)18-11-13-14(17)5-4-6-15(13)20-12-7-9-19-10-8-12/h4-6,12,18H,7-11H2,1-3H3
InChIKeyALBIPNATSWSAAG-UHFFFAOYSA-N
XLogP4.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.89
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(oxan-4-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-chloro-6-(oxan-4-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine (CID 63813329) is N-[[2-chloro-6-(oxan-4-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-chloro-6-(oxan-4-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-chloro-6-(oxan-4-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1c(Cl)cccc1SC1CCOCC1.
What is the InChIKey of N-[[2-chloro-6-(oxan-4-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is ALBIPNATSWSAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNOS/c1-16(2,3)18-11-13-14(17)5-4-6-15(13)20-12-7-9-19-10-8-12/h4-6,12,18H,7-11H2,1-3H3.
What are the key properties of N-[[2-chloro-6-(oxan-4-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[2-chloro-6-(oxan-4-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 313.89 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(oxan-4-ylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63813329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).