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

C11H13BrN2O — CID 24967912

IUPAC(4S)-4-[2-(3-bromophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2cccc(Br)c2)CO1
InChIInChI=1S/C11H13BrN2O/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
InChIKeyRNNQADCXCJPTAR-JTQLQIEISA-N
MW269.14 g/mol
LogP2.10
Rot. Bonds3

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

(4S)-4-[2-(3-bromophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 24967912) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is (4S)-4-[2-(3-bromophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-(3-bromophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID24967912
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name(4S)-4-[2-(3-bromophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2cccc(Br)c2)CO1
InChIInChI=1S/C11H13BrN2O/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
InChIKeyRNNQADCXCJPTAR-JTQLQIEISA-N
XLogP2.10
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.10
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-bromophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-(3-bromophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 24967912) is (4S)-4-[2-(3-bromophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-(3-bromophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-(3-bromophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CCc2cccc(Br)c2)CO1.
What is the InChIKey of (4S)-4-[2-(3-bromophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is RNNQADCXCJPTAR-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13BrN2O/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-bromophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-(3-bromophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 269.14 g/mol, XLogP of 2.10, 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-bromophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 24967912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).