2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine

C13H19N3O — CID 79893527

IUPAC2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine
SMILESCCC(C)(C)N(C)c1nc2c(N)cccc2o1
InChIInChI=1S/C13H19N3O/c1-5-13(2,3)16(4)12-15-11-9(14)7-6-8-10(11)17-12/h6-8H,5,14H2,1-4H3
InChIKeyMVUKCORRYCRSGE-UHFFFAOYSA-N
MW233.31 g/mol
LogP3.03
Rot. Bonds3

About 2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine

2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine (PubChem CID 79893527) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine
PubChem CID79893527
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine
SMILESCCC(C)(C)N(C)c1nc2c(N)cccc2o1
InChIInChI=1S/C13H19N3O/c1-5-13(2,3)16(4)12-15-11-9(14)7-6-8-10(11)17-12/h6-8H,5,14H2,1-4H3
InChIKeyMVUKCORRYCRSGE-UHFFFAOYSA-N
XLogP3.03
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine (CID 79893527) is 2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine is CCC(C)(C)N(C)c1nc2c(N)cccc2o1.
What is the InChIKey of 2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is MVUKCORRYCRSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-5-13(2,3)16(4)12-15-11-9(14)7-6-8-10(11)17-12/h6-8H,5,14H2,1-4H3.
What are the key properties of 2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine?
2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 233.31 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(2-methylbutan-2-yl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79893527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).