(4S)-4-[(2R)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine

C13H18N2O — CID 24963287

IUPAC(4S)-4-[(2R)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCC[C@H](C[C@H]1COC(N)=N1)c1ccccc1
InChIInChI=1S/C13H18N2O/c1-2-10(11-6-4-3-5-7-11)8-12-9-16-13(14)15-12/h3-7,10,12H,2,8-9H2,1H3,(H2,14,15)/t10-,12+/m1/s1
InChIKeyIXDKFUBXESWHSL-PWSUYJOCSA-N
MW218.30 g/mol
LogP2.28
Rot. Bonds4

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

(4S)-4-[(2R)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 24963287) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (4S)-4-[(2R)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[(2R)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID24963287
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(4S)-4-[(2R)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCC[C@H](C[C@H]1COC(N)=N1)c1ccccc1
InChIInChI=1S/C13H18N2O/c1-2-10(11-6-4-3-5-7-11)8-12-9-16-13(14)15-12/h3-7,10,12H,2,8-9H2,1H3,(H2,14,15)/t10-,12+/m1/s1
InChIKeyIXDKFUBXESWHSL-PWSUYJOCSA-N
XLogP2.28
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[(2R)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 24963287) is (4S)-4-[(2R)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[(2R)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[(2R)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine is CC[C@H](C[C@H]1COC(N)=N1)c1ccccc1.
What is the InChIKey of (4S)-4-[(2R)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is IXDKFUBXESWHSL-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-10(11-6-4-3-5-7-11)8-12-9-16-13(14)15-12/h3-7,10,12H,2,8-9H2,1H3,(H2,14,15)/t10-,12+/m1/s1.
What are the key properties of (4S)-4-[(2R)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[(2R)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 218.30 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 24963287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).