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

C13H17N3O — CID 106369950

IUPAC1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine
SMILESCc1cccc(NCc2nc(C)c(C)o2)c1N
InChIInChI=1S/C13H17N3O/c1-8-5-4-6-11(13(8)14)15-7-12-16-9(2)10(3)17-12/h4-6,15H,7,14H2,1-3H3
InChIKeyDTQVBSLEWIVPBN-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.79
Rot. Bonds3

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

1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine (PubChem CID 106369950) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine
PubChem CID106369950
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine
SMILESCc1cccc(NCc2nc(C)c(C)o2)c1N
InChIInChI=1S/C13H17N3O/c1-8-5-4-6-11(13(8)14)15-7-12-16-9(2)10(3)17-12/h4-6,15H,7,14H2,1-3H3
InChIKeyDTQVBSLEWIVPBN-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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline
CID 113252858
1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine
CID 106369876
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]pyridine-2-carbothioamide
CID 106372601
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-6-fluorobenzoic acid
CID 106377662
2-chloro-6-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid
CID 114181032
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 106374088
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-fluoropyridin-2-amine
CID 106375630
4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile
CID 106369993
1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 106369923
3,6-dichloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyridazin-4-amine
CID 106374028
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methylaniline
CID 54882236

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine (CID 106369950) is 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine is Cc1cccc(NCc2nc(C)c(C)o2)c1N.
What is the InChIKey of 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine?
The InChIKey is DTQVBSLEWIVPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-8-5-4-6-11(13(8)14)15-7-12-16-9(2)10(3)17-12/h4-6,15H,7,14H2,1-3H3.
What are the key properties of 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine?
1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-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 1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine is sourced from PubChem (CID 106369950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).