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

C11H13Cl2N3O — CID 67271371

IUPAC(4S)-4-[[(3,5-dichlorophenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CNCc2cc(Cl)cc(Cl)c2)CO1
InChIInChI=1S/C11H13Cl2N3O/c12-8-1-7(2-9(13)3-8)4-15-5-10-6-17-11(14)16-10/h1-3,10,15H,4-6H2,(H2,14,16)/t10-/m0/s1
InChIKeyYSJPPRMMCNDELP-JTQLQIEISA-N
MW274.15 g/mol
LogP1.80
Rot. Bonds4

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

(4S)-4-[[(3,5-dichlorophenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 67271371) has the molecular formula C11H13Cl2N3O and a molecular weight of 274.15 g/mol. Its IUPAC name is (4S)-4-[[(3,5-dichlorophenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[[(3,5-dichlorophenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID67271371
Molecular FormulaC11H13Cl2N3O
Molecular Weight274.15 g/mol
Exact Mass273.04
IUPAC Name(4S)-4-[[(3,5-dichlorophenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CNCc2cc(Cl)cc(Cl)c2)CO1
InChIInChI=1S/C11H13Cl2N3O/c12-8-1-7(2-9(13)3-8)4-15-5-10-6-17-11(14)16-10/h1-3,10,15H,4-6H2,(H2,14,16)/t10-/m0/s1
InChIKeyYSJPPRMMCNDELP-JTQLQIEISA-N
XLogP1.80
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(3,5-dichlorophenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[[(3,5-dichlorophenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 67271371) is (4S)-4-[[(3,5-dichlorophenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[[(3,5-dichlorophenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[[(3,5-dichlorophenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CNCc2cc(Cl)cc(Cl)c2)CO1.
What is the InChIKey of (4S)-4-[[(3,5-dichlorophenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is YSJPPRMMCNDELP-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13Cl2N3O/c12-8-1-7(2-9(13)3-8)4-15-5-10-6-17-11(14)16-10/h1-3,10,15H,4-6H2,(H2,14,16)/t10-/m0/s1.
What are the key properties of (4S)-4-[[(3,5-dichlorophenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[[(3,5-dichlorophenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 274.15 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(3,5-dichlorophenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 67271371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).