(4S)-4-[(2S)-2-(3,4-dichlorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine

C12H14Cl2N2O2 — CID 45100722

IUPAC(4S)-4-[(2S)-2-(3,4-dichlorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O2/c1-7(4-8-6-17-12(15)16-8)18-9-2-3-10(13)11(14)5-9/h2-3,5,7-8H,4,6H2,1H3,(H2,15,16)/t7-,8-/m0/s1
InChIKeyVLQMJAVPQYTEKB-YUMQZZPRSA-N
MW289.16 g/mol
LogP2.86
Rot. Bonds4

About (4S)-4-[(2S)-2-(3,4-dichlorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[(2S)-2-(3,4-dichlorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 45100722) has the molecular formula C12H14Cl2N2O2 and a molecular weight of 289.16 g/mol. Its IUPAC name is (4S)-4-[(2S)-2-(3,4-dichlorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[(2S)-2-(3,4-dichlorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID45100722
Molecular FormulaC12H14Cl2N2O2
Molecular Weight289.16 g/mol
Exact Mass288.04
IUPAC Name(4S)-4-[(2S)-2-(3,4-dichlorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2N2O2/c1-7(4-8-6-17-12(15)16-8)18-9-2-3-10(13)11(14)5-9/h2-3,5,7-8H,4,6H2,1H3,(H2,15,16)/t7-,8-/m0/s1
InChIKeyVLQMJAVPQYTEKB-YUMQZZPRSA-N
XLogP2.86
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S)-2-(3,4-dichlorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[(2S)-2-(3,4-dichlorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 45100722) is (4S)-4-[(2S)-2-(3,4-dichlorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[(2S)-2-(3,4-dichlorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[(2S)-2-(3,4-dichlorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine is C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4S)-4-[(2S)-2-(3,4-dichlorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is VLQMJAVPQYTEKB-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H14Cl2N2O2/c1-7(4-8-6-17-12(15)16-8)18-9-2-3-10(13)11(14)5-9/h2-3,5,7-8H,4,6H2,1H3,(H2,15,16)/t7-,8-/m0/s1.
What are the key properties of (4S)-4-[(2S)-2-(3,4-dichlorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[(2S)-2-(3,4-dichlorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 289.16 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S)-2-(3,4-dichlorophenoxy)propyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 45100722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).