(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine

C16H22Cl2N2O — CID 102516858

IUPAC(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine
SMILESCC(C)N(C(C)C)[C@H]1ON=C(c2c(Cl)cccc2Cl)[C@@H]1C
InChIInChI=1S/C16H22Cl2N2O/c1-9(2)20(10(3)4)16-11(5)15(19-21-16)14-12(17)7-6-8-13(14)18/h6-11,16H,1-5H3/t11-,16-/m0/s1
InChIKeyHFVXCHZUUKOPOV-ZBEGNZNMSA-N
MW329.27 g/mol
LogP4.81
Rot. Bonds4

About (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine

(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine (PubChem CID 102516858) has the molecular formula C16H22Cl2N2O and a molecular weight of 329.27 g/mol. Its IUPAC name is (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine.

Molecular Properties

Compound Name(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine
PubChem CID102516858
Molecular FormulaC16H22Cl2N2O
Molecular Weight329.27 g/mol
Exact Mass328.11
IUPAC Name(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine
SMILESCC(C)N(C(C)C)[C@H]1ON=C(c2c(Cl)cccc2Cl)[C@@H]1C
InChIInChI=1S/C16H22Cl2N2O/c1-9(2)20(10(3)4)16-11(5)15(19-21-16)14-12(17)7-6-8-13(14)18/h6-11,16H,1-5H3/t11-,16-/m0/s1
InChIKeyHFVXCHZUUKOPOV-ZBEGNZNMSA-N
XLogP4.81
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine
CID 102516856
4-[[3-(2,6-dichlorophenyl)-4-methyl-4,5-dihydro-1,2-oxazol-5-yl]oxy]butan-1-ol
CID 102453481
(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-5-(2,4,6-tribromophenoxy)-4,5-dihydro-1,2-oxazole
CID 102516847
(3aS,4R,6aR)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
CID 10778542
(3aR,4S,6aS)-3-(2,6-dichlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-ol
CID 101081007
(3aR,4S,6R,6aR)-3-(2,6-dichlorophenyl)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazole-4,6-diol
CID 101080999
(3aR,6R,6aS)-3-(2,6-dichlorophenyl)-6-hydroxy-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
CID 10731903
(3aS,6S,6aR)-3-(2,6-dichlorophenyl)-6-hydroxy-6-methyl-5,6a-dihydro-3aH-cyclopenta[d][1,2]oxazol-4-one
CID 101080982
12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene
CID 102214492
6-(2,6-dichlorophenyl)-4-methyl-4,5-dihydropyridazin-3-amine
CID 64691580
(3aR,4S,6R,6aS)-3-(2,6-dichlorophenyl)-4-(ethylamino)-6-methyl-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-6-ol
CID 11221170
(4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene
CID 122397023

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine?
The IUPAC name of (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine (CID 102516858) is (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine.
What is the SMILES notation for (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine?
The canonical SMILES for (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine is CC(C)N(C(C)C)[C@H]1ON=C(c2c(Cl)cccc2Cl)[C@@H]1C.
What is the InChIKey of (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine?
The InChIKey is HFVXCHZUUKOPOV-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H22Cl2N2O/c1-9(2)20(10(3)4)16-11(5)15(19-21-16)14-12(17)7-6-8-13(14)18/h6-11,16H,1-5H3/t11-,16-/m0/s1.
What are the key properties of (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine?
(4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine has a molecular weight of 329.27 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-(2,6-dichlorophenyl)-4-methyl-N,N-di(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-amine is sourced from PubChem (CID 102516858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).