4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine

C16H17N3O — CID 115126647

IUPAC4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine
SMILESCc1nc2cc(Nc3cc(C)c(C)cc3N)ccc2o1
InChIInChI=1S/C16H17N3O/c1-9-6-13(17)14(7-10(9)2)19-12-4-5-16-15(8-12)18-11(3)20-16/h4-8,19H,17H2,1-3H3
InChIKeyVLWHDUKMZLIGDK-UHFFFAOYSA-N
MW267.33 g/mol
LogP4.08
Rot. Bonds2

About 4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine

4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine (PubChem CID 115126647) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine
PubChem CID115126647
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine
SMILESCc1nc2cc(Nc3cc(C)c(C)cc3N)ccc2o1
InChIInChI=1S/C16H17N3O/c1-9-6-13(17)14(7-10(9)2)19-12-4-5-16-15(8-12)18-11(3)20-16/h4-8,19H,17H2,1-3H3
InChIKeyVLWHDUKMZLIGDK-UHFFFAOYSA-N
XLogP4.08
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine
CID 115124073
4-bromo-1-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine
CID 115125331
2-fluoro-4-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,4-diamine
CID 115123777
4-methyl-2-N-(2-methyl-1,3-benzoxazol-6-yl)benzene-1,2-diamine
CID 115126233
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
1-(3,4-dimethylphenyl)-3-(2-methyl-1,3-benzoxazol-5-yl)urea
CID 126141306
4,5-dimethyl-2-N-pyridin-4-ylbenzene-1,2-diamine
CID 115126655
2-N-(4-fluorophenyl)-4,5-dimethylbenzene-1,2-diamine
CID 114281220
5-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 61292124
2-amino-5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 62059208
2-methyl-N-(2-methylpropyl)-1,3-benzoxazol-5-amine
CID 28675901
N'-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 115201041

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine?
The IUPAC name of 4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine (CID 115126647) is 4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine.
What is the SMILES notation for 4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine?
The canonical SMILES for 4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine is Cc1nc2cc(Nc3cc(C)c(C)cc3N)ccc2o1.
What is the InChIKey of 4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine?
The InChIKey is VLWHDUKMZLIGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-9-6-13(17)14(7-10(9)2)19-12-4-5-16-15(8-12)18-11(3)20-16/h4-8,19H,17H2,1-3H3.
What are the key properties of 4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine?
4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine has a molecular weight of 267.33 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-N-(2-methyl-1,3-benzoxazol-5-yl)benzene-1,2-diamine is sourced from PubChem (CID 115126647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).