(4S)-4-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine

C11H13ClN2O — CID 24963281

IUPAC(4S)-4-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2cccc(Cl)c2)CO1
InChIInChI=1S/C11H13ClN2O/c12-9-3-1-2-8(6-9)4-5-10-7-15-11(13)14-10/h1-3,6,10H,4-5,7H2,(H2,13,14)/t10-/m0/s1
InChIKeyBAEATDWNNSUWEE-JTQLQIEISA-N
MW224.69 g/mol
LogP1.99
Rot. Bonds3

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

(4S)-4-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 24963281) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is (4S)-4-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID24963281
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name(4S)-4-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2cccc(Cl)c2)CO1
InChIInChI=1S/C11H13ClN2O/c12-9-3-1-2-8(6-9)4-5-10-7-15-11(13)14-10/h1-3,6,10H,4-5,7H2,(H2,13,14)/t10-/m0/s1
InChIKeyBAEATDWNNSUWEE-JTQLQIEISA-N
XLogP1.99
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 24963281) is (4S)-4-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CCc2cccc(Cl)c2)CO1.
What is the InChIKey of (4S)-4-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is BAEATDWNNSUWEE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13ClN2O/c12-9-3-1-2-8(6-9)4-5-10-7-15-11(13)14-10/h1-3,6,10H,4-5,7H2,(H2,13,14)/t10-/m0/s1.
What are the key properties of (4S)-4-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 224.69 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 24963281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).