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

C10H12ClN3O — CID 25016282

IUPAC(4S)-4-[(3-chloroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CNc2cccc(Cl)c2)CO1
InChIInChI=1S/C10H12ClN3O/c11-7-2-1-3-8(4-7)13-5-9-6-15-10(12)14-9/h1-4,9,13H,5-6H2,(H2,12,14)/t9-/m0/s1
InChIKeyPIJWZHRWJIYQDJ-VIFPVBQESA-N
MW225.68 g/mol
LogP1.47
Rot. Bonds3

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

(4S)-4-[(3-chloroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 25016282) has the molecular formula C10H12ClN3O and a molecular weight of 225.68 g/mol. Its IUPAC name is (4S)-4-[(3-chloroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[(3-chloroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID25016282
Molecular FormulaC10H12ClN3O
Molecular Weight225.68 g/mol
Exact Mass225.07
IUPAC Name(4S)-4-[(3-chloroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CNc2cccc(Cl)c2)CO1
InChIInChI=1S/C10H12ClN3O/c11-7-2-1-3-8(4-7)13-5-9-6-15-10(12)14-9/h1-4,9,13H,5-6H2,(H2,12,14)/t9-/m0/s1
InChIKeyPIJWZHRWJIYQDJ-VIFPVBQESA-N
XLogP1.47
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3-chloroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[(3-chloroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 25016282) is (4S)-4-[(3-chloroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[(3-chloroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[(3-chloroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CNc2cccc(Cl)c2)CO1.
What is the InChIKey of (4S)-4-[(3-chloroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is PIJWZHRWJIYQDJ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12ClN3O/c11-7-2-1-3-8(4-7)13-5-9-6-15-10(12)14-9/h1-4,9,13H,5-6H2,(H2,12,14)/t9-/m0/s1.
What are the key properties of (4S)-4-[(3-chloroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[(3-chloroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 225.68 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3-chloroanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 25016282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).