3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine

C13H17N3O — CID 79236204

IUPAC3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine
SMILESCc1noc(C)c1CNc1cccc(N)c1C
InChIInChI=1S/C13H17N3O/c1-8-12(14)5-4-6-13(8)15-7-11-9(2)16-17-10(11)3/h4-6,15H,7,14H2,1-3H3
InChIKeyJFTKUGUJJMKZMW-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.79
Rot. Bonds3

About 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine

3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine (PubChem CID 79236204) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine
PubChem CID79236204
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine
SMILESCc1noc(C)c1CNc1cccc(N)c1C
InChIInChI=1S/C13H17N3O/c1-8-12(14)5-4-6-13(8)15-7-11-9(2)16-17-10(11)3/h4-6,15H,7,14H2,1-3H3
InChIKeyJFTKUGUJJMKZMW-UHFFFAOYSA-N
XLogP2.79
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 79225192
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-fluoro-2-nitroaniline
CID 47983753
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylaniline
CID 28780736
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 79233745
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-ethoxypyridin-3-amine
CID 43706464
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]phenyl]-N-methylacetamide
CID 43692270
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methylpyridin-3-amine
CID 63329724
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]quinolin-4-amine
CID 78954722
2-methyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-diamine
CID 55146226
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-pyrrolidin-1-ylpyridin-3-amine
CID 43676491
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-iodoaniline
CID 28879203
2-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluorobenzenesulfonamide
CID 79225534

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine (CID 79236204) is 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine is Cc1noc(C)c1CNc1cccc(N)c1C.
What is the InChIKey of 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine?
The InChIKey is JFTKUGUJJMKZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-8-12(14)5-4-6-13(8)15-7-11-9(2)16-17-10(11)3/h4-6,15H,7,14H2,1-3H3.
What are the key properties of 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine?
3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine has a molecular weight of 231.30 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylbenzene-1,3-diamine is sourced from PubChem (CID 79236204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).