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

C13H16Cl2N2O2 — CID 45100913

IUPAC(4S)-4-[(2S)-2-(3,4-dichlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O2/c1-2-9(5-8-7-18-13(16)17-8)19-10-3-4-11(14)12(15)6-10/h3-4,6,8-9H,2,5,7H2,1H3,(H2,16,17)/t8-,9-/m0/s1
InChIKeyFJAUGPIVZPBPFO-IUCAKERBSA-N
MW303.19 g/mol
LogP3.25
Rot. Bonds5

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

(4S)-4-[(2S)-2-(3,4-dichlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 45100913) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is (4S)-4-[(2S)-2-(3,4-dichlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[(2S)-2-(3,4-dichlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID45100913
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Name(4S)-4-[(2S)-2-(3,4-dichlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O2/c1-2-9(5-8-7-18-13(16)17-8)19-10-3-4-11(14)12(15)6-10/h3-4,6,8-9H,2,5,7H2,1H3,(H2,16,17)/t8-,9-/m0/s1
InChIKeyFJAUGPIVZPBPFO-IUCAKERBSA-N
XLogP3.25
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 53.25
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)butyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[(2S)-2-(3,4-dichlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 45100913) is (4S)-4-[(2S)-2-(3,4-dichlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[(2S)-2-(3,4-dichlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[(2S)-2-(3,4-dichlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine is CC[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)butyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is FJAUGPIVZPBPFO-IUCAKERBSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c1-2-9(5-8-7-18-13(16)17-8)19-10-3-4-11(14)12(15)6-10/h3-4,6,8-9H,2,5,7H2,1H3,(H2,16,17)/t8-,9-/m0/s1.
What are the key properties of (4S)-4-[(2S)-2-(3,4-dichlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[(2S)-2-(3,4-dichlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 303.19 g/mol, XLogP of 3.25, 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-(3,4-dichlorophenoxy)butyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 45100913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).