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

C12H17N3O — CID 67270363

IUPAC4-[(N,4-dimethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCc1ccc(N(C)CC2COC(N)=N2)cc1
InChIInChI=1S/C12H17N3O/c1-9-3-5-11(6-4-9)15(2)7-10-8-16-12(13)14-10/h3-6,10H,7-8H2,1-2H3,(H2,13,14)
InChIKeyCGNGVXXOGSHBES-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.14
Rot. Bonds3

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

4-[(N,4-dimethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 67270363) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-[(N,4-dimethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name4-[(N,4-dimethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID67270363
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-[(N,4-dimethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESCc1ccc(N(C)CC2COC(N)=N2)cc1
InChIInChI=1S/C12H17N3O/c1-9-3-5-11(6-4-9)15(2)7-10-8-16-12(13)14-10/h3-6,10H,7-8H2,1-2H3,(H2,13,14)
InChIKeyCGNGVXXOGSHBES-UHFFFAOYSA-N
XLogP1.14
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(N,4-dimethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of 4-[(N,4-dimethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 67270363) is 4-[(N,4-dimethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for 4-[(N,4-dimethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for 4-[(N,4-dimethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine is Cc1ccc(N(C)CC2COC(N)=N2)cc1.
What is the InChIKey of 4-[(N,4-dimethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is CGNGVXXOGSHBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9-3-5-11(6-4-9)15(2)7-10-8-16-12(13)14-10/h3-6,10H,7-8H2,1-2H3,(H2,13,14).
What are the key properties of 4-[(N,4-dimethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine?
4-[(N,4-dimethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 219.29 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N,4-dimethylanilino)methyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 67270363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).