(4S)-4-[(3,5-dichloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine

C12H15Cl2N3O — CID 25016283

IUPAC(4S)-4-[(3,5-dichloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCCN(C[C@H]1COC(N)=N1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H15Cl2N3O/c1-2-17(6-10-7-18-12(15)16-10)11-4-8(13)3-9(14)5-11/h3-5,10H,2,6-7H2,1H3,(H2,15,16)/t10-/m0/s1
InChIKeyXWMLNZFSUPZYDN-JTQLQIEISA-N
MW288.18 g/mol
LogP2.53
Rot. Bonds4

About (4S)-4-[(3,5-dichloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[(3,5-dichloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 25016283) has the molecular formula C12H15Cl2N3O and a molecular weight of 288.18 g/mol. Its IUPAC name is (4S)-4-[(3,5-dichloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[(3,5-dichloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID25016283
Molecular FormulaC12H15Cl2N3O
Molecular Weight288.18 g/mol
Exact Mass287.06
IUPAC Name(4S)-4-[(3,5-dichloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCCN(C[C@H]1COC(N)=N1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H15Cl2N3O/c1-2-17(6-10-7-18-12(15)16-10)11-4-8(13)3-9(14)5-11/h3-5,10H,2,6-7H2,1H3,(H2,15,16)/t10-/m0/s1
InChIKeyXWMLNZFSUPZYDN-JTQLQIEISA-N
XLogP2.53
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3,5-dichloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[(3,5-dichloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 25016283) is (4S)-4-[(3,5-dichloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[(3,5-dichloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[(3,5-dichloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine is CCN(C[C@H]1COC(N)=N1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (4S)-4-[(3,5-dichloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is XWMLNZFSUPZYDN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15Cl2N3O/c1-2-17(6-10-7-18-12(15)16-10)11-4-8(13)3-9(14)5-11/h3-5,10H,2,6-7H2,1H3,(H2,15,16)/t10-/m0/s1.
What are the key properties of (4S)-4-[(3,5-dichloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[(3,5-dichloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 288.18 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3,5-dichloro-N-ethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 25016283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).