(4S)-4-[(2S)-2-(4-chlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine

C13H17ClN2O2 — CID 45100729

IUPAC(4S)-4-[(2S)-2-(4-chlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O2/c1-2-11(7-10-8-17-13(15)16-10)18-12-5-3-9(14)4-6-12/h3-6,10-11H,2,7-8H2,1H3,(H2,15,16)/t10-,11-/m0/s1
InChIKeySOCJLEPKLPTDKI-QWRGUYRKSA-N
MW268.74 g/mol
LogP2.60
Rot. Bonds5

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

(4S)-4-[(2S)-2-(4-chlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 45100729) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is (4S)-4-[(2S)-2-(4-chlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[(2S)-2-(4-chlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID45100729
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name(4S)-4-[(2S)-2-(4-chlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O2/c1-2-11(7-10-8-17-13(15)16-10)18-12-5-3-9(14)4-6-12/h3-6,10-11H,2,7-8H2,1H3,(H2,15,16)/t10-,11-/m0/s1
InChIKeySOCJLEPKLPTDKI-QWRGUYRKSA-N
XLogP2.60
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.60
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-(4-chlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[(2S)-2-(4-chlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 45100729) is (4S)-4-[(2S)-2-(4-chlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[(2S)-2-(4-chlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[(2S)-2-(4-chlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine is CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)cc1.
What is the InChIKey of (4S)-4-[(2S)-2-(4-chlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is SOCJLEPKLPTDKI-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-2-11(7-10-8-17-13(15)16-10)18-12-5-3-9(14)4-6-12/h3-6,10-11H,2,7-8H2,1H3,(H2,15,16)/t10-,11-/m0/s1.
What are the key properties of (4S)-4-[(2S)-2-(4-chlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[(2S)-2-(4-chlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 268.74 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S)-2-(4-chlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 45100729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).