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

C12H15Cl2N3O — CID 150643193

IUPAC(4S)-4-[[2-(3,5-dichlorophenyl)ethylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CNCCc2cc(Cl)cc(Cl)c2)CO1
InChIInChI=1S/C12H15Cl2N3O/c13-9-3-8(4-10(14)5-9)1-2-16-6-11-7-18-12(15)17-11/h3-5,11,16H,1-2,6-7H2,(H2,15,17)/t11-/m0/s1
InChIKeyJAINELKEOUIJIB-NSHDSACASA-N
MW288.18 g/mol
LogP1.84
Rot. Bonds5

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

(4S)-4-[[2-(3,5-dichlorophenyl)ethylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 150643193) has the molecular formula C12H15Cl2N3O and a molecular weight of 288.18 g/mol. Its IUPAC name is (4S)-4-[[2-(3,5-dichlorophenyl)ethylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[[2-(3,5-dichlorophenyl)ethylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID150643193
Molecular FormulaC12H15Cl2N3O
Molecular Weight288.18 g/mol
Exact Mass287.06
IUPAC Name(4S)-4-[[2-(3,5-dichlorophenyl)ethylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CNCCc2cc(Cl)cc(Cl)c2)CO1
InChIInChI=1S/C12H15Cl2N3O/c13-9-3-8(4-10(14)5-9)1-2-16-6-11-7-18-12(15)17-11/h3-5,11,16H,1-2,6-7H2,(H2,15,17)/t11-/m0/s1
InChIKeyJAINELKEOUIJIB-NSHDSACASA-N
XLogP1.84
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-4-[[2-(3,5-dichlorophenyl)ethylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-(3,5-dichlorophenyl)ethylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[[2-(3,5-dichlorophenyl)ethylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 150643193) is (4S)-4-[[2-(3,5-dichlorophenyl)ethylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[[2-(3,5-dichlorophenyl)ethylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[[2-(3,5-dichlorophenyl)ethylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CNCCc2cc(Cl)cc(Cl)c2)CO1.
What is the InChIKey of (4S)-4-[[2-(3,5-dichlorophenyl)ethylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is JAINELKEOUIJIB-NSHDSACASA-N. The full InChI is InChI=1S/C12H15Cl2N3O/c13-9-3-8(4-10(14)5-9)1-2-16-6-11-7-18-12(15)17-11/h3-5,11,16H,1-2,6-7H2,(H2,15,17)/t11-/m0/s1.
What are the key properties of (4S)-4-[[2-(3,5-dichlorophenyl)ethylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[[2-(3,5-dichlorophenyl)ethylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 288.18 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-(3,5-dichlorophenyl)ethylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 150643193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).