(4S)-4-[[(2,6-dimethylphenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine

C13H19N3O — CID 67270953

IUPAC(4S)-4-[[(2,6-dimethylphenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCc1cccc(C)c1CNC[C@H]1COC(N)=N1
InChIInChI=1S/C13H19N3O/c1-9-4-3-5-10(2)12(9)7-15-6-11-8-17-13(14)16-11/h3-5,11,15H,6-8H2,1-2H3,(H2,14,16)/t11-/m0/s1
InChIKeyDUBNAUYYUQMDAK-NSHDSACASA-N
MW233.31 g/mol
LogP1.11
Rot. Bonds4

About (4S)-4-[[(2,6-dimethylphenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[[(2,6-dimethylphenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 67270953) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (4S)-4-[[(2,6-dimethylphenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[[(2,6-dimethylphenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID67270953
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(4S)-4-[[(2,6-dimethylphenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCc1cccc(C)c1CNC[C@H]1COC(N)=N1
InChIInChI=1S/C13H19N3O/c1-9-4-3-5-10(2)12(9)7-15-6-11-8-17-13(14)16-11/h3-5,11,15H,6-8H2,1-2H3,(H2,14,16)/t11-/m0/s1
InChIKeyDUBNAUYYUQMDAK-NSHDSACASA-N
XLogP1.11
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2,6-dimethylphenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[[(2,6-dimethylphenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 67270953) is (4S)-4-[[(2,6-dimethylphenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[[(2,6-dimethylphenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[[(2,6-dimethylphenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine is Cc1cccc(C)c1CNC[C@H]1COC(N)=N1.
What is the InChIKey of (4S)-4-[[(2,6-dimethylphenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is DUBNAUYYUQMDAK-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O/c1-9-4-3-5-10(2)12(9)7-15-6-11-8-17-13(14)16-11/h3-5,11,15H,6-8H2,1-2H3,(H2,14,16)/t11-/m0/s1.
What are the key properties of (4S)-4-[[(2,6-dimethylphenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[[(2,6-dimethylphenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 233.31 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2,6-dimethylphenyl)methylamino]methyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 67270953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).