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

C13H17N3O — CID 117038852

IUPAC5-[(N,3,4-trimethylanilino)methyl]-1,2-oxazol-3-amine
SMILESCc1ccc(N(C)Cc2cc(N)no2)cc1C
InChIInChI=1S/C13H17N3O/c1-9-4-5-11(6-10(9)2)16(3)8-12-7-13(14)15-17-12/h4-7H,8H2,1-3H3,(H2,14,15)
InChIKeyFNWVKFWUBXZNBO-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.51
Rot. Bonds3

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

5-[(N,3,4-trimethylanilino)methyl]-1,2-oxazol-3-amine (PubChem CID 117038852) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-[(N,3,4-trimethylanilino)methyl]-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-[(N,3,4-trimethylanilino)methyl]-1,2-oxazol-3-amine
PubChem CID117038852
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5-[(N,3,4-trimethylanilino)methyl]-1,2-oxazol-3-amine
SMILESCc1ccc(N(C)Cc2cc(N)no2)cc1C
InChIInChI=1S/C13H17N3O/c1-9-4-5-11(6-10(9)2)16(3)8-12-7-13(14)15-17-12/h4-7H,8H2,1-3H3,(H2,14,15)
InChIKeyFNWVKFWUBXZNBO-UHFFFAOYSA-N
XLogP2.51
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.51
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 5-[(N,3,4-trimethylanilino)methyl]-1,2-oxazol-3-amine?
The IUPAC name of 5-[(N,3,4-trimethylanilino)methyl]-1,2-oxazol-3-amine (CID 117038852) is 5-[(N,3,4-trimethylanilino)methyl]-1,2-oxazol-3-amine.
What is the SMILES notation for 5-[(N,3,4-trimethylanilino)methyl]-1,2-oxazol-3-amine?
The canonical SMILES for 5-[(N,3,4-trimethylanilino)methyl]-1,2-oxazol-3-amine is Cc1ccc(N(C)Cc2cc(N)no2)cc1C.
What is the InChIKey of 5-[(N,3,4-trimethylanilino)methyl]-1,2-oxazol-3-amine?
The InChIKey is FNWVKFWUBXZNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-4-5-11(6-10(9)2)16(3)8-12-7-13(14)15-17-12/h4-7H,8H2,1-3H3,(H2,14,15).
What are the key properties of 5-[(N,3,4-trimethylanilino)methyl]-1,2-oxazol-3-amine?
5-[(N,3,4-trimethylanilino)methyl]-1,2-oxazol-3-amine has a molecular weight of 231.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(N,3,4-trimethylanilino)methyl]-1,2-oxazol-3-amine is sourced from PubChem (CID 117038852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).