(4S)-4-[2-chloro-4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

C14H20Cl2N2O2 — CID 171188618

IUPAC(4S)-4-[2-chloro-4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCN(C)c1ccc([C@H]2NC(=O)OCC2(C)C)c(Cl)c1.Cl
InChIInChI=1S/C14H19ClN2O2.ClH/c1-14(2)8-19-13(18)16-12(14)10-6-5-9(17(3)4)7-11(10)15;/h5-7,12H,8H2,1-4H3,(H,16,18);1H/t12-;/m1./s1
InChIKeyKUXAAWZPCUOLQS-UTONKHPSSA-N
MW319.23 g/mol
LogP3.63
Rot. Bonds2

About (4S)-4-[2-chloro-4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

(4S)-4-[2-chloro-4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171188618) has the molecular formula C14H20Cl2N2O2 and a molecular weight of 319.23 g/mol. Its IUPAC name is (4S)-4-[2-chloro-4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-[2-chloro-4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171188618
Molecular FormulaC14H20Cl2N2O2
Molecular Weight319.23 g/mol
Exact Mass318.09
IUPAC Name(4S)-4-[2-chloro-4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCN(C)c1ccc([C@H]2NC(=O)OCC2(C)C)c(Cl)c1.Cl
InChIInChI=1S/C14H19ClN2O2.ClH/c1-14(2)8-19-13(18)16-12(14)10-6-5-9(17(3)4)7-11(10)15;/h5-7,12H,8H2,1-4H3,(H,16,18);1H/t12-;/m1./s1
InChIKeyKUXAAWZPCUOLQS-UTONKHPSSA-N
XLogP3.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-chloro-4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-[2-chloro-4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171188618) is (4S)-4-[2-chloro-4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-[2-chloro-4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-[2-chloro-4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is CN(C)c1ccc([C@H]2NC(=O)OCC2(C)C)c(Cl)c1.Cl.
What is the InChIKey of (4S)-4-[2-chloro-4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is KUXAAWZPCUOLQS-UTONKHPSSA-N. The full InChI is InChI=1S/C14H19ClN2O2.ClH/c1-14(2)8-19-13(18)16-12(14)10-6-5-9(17(3)4)7-11(10)15;/h5-7,12H,8H2,1-4H3,(H,16,18);1H/t12-;/m1./s1.
What are the key properties of (4S)-4-[2-chloro-4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-[2-chloro-4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 319.23 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-chloro-4-(dimethylamino)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171188618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).