2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine

C13H19N3O — CID 79885359

IUPAC2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine
SMILESCC(C)C(C)N(C)c1nc2cc(N)ccc2o1
InChIInChI=1S/C13H19N3O/c1-8(2)9(3)16(4)13-15-11-7-10(14)5-6-12(11)17-13/h5-9H,14H2,1-4H3
InChIKeyLJRASWMKAFLTAC-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.89
Rot. Bonds3

About 2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine

2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine (PubChem CID 79885359) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine
PubChem CID79885359
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine
SMILESCC(C)C(C)N(C)c1nc2cc(N)ccc2o1
InChIInChI=1S/C13H19N3O/c1-8(2)9(3)16(4)13-15-11-7-10(14)5-6-12(11)17-13/h5-9H,14H2,1-4H3
InChIKeyLJRASWMKAFLTAC-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-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

2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79891032
2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine
CID 79885344
2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79881400
2-N-butan-2-yl-2-N-ethyl-1,3-benzoxazole-2,5-diamine
CID 79884734
2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79890644
1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol
CID 79890676
2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine
CID 79891209
(1S)-1-(5-amino-1,3-benzoxazol-2-yl)ethanol
CID 66263440
2-N-(cyclohexylmethyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79890340
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79890501
2-[(5-amino-1,3-benzoxazol-2-yl)-propylamino]-N,N-dimethylacetamide
CID 79890875
2-N-(2-ethoxyethyl)-2-N-ethyl-1,3-benzoxazole-2,5-diamine
CID 79891045

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine (CID 79885359) is 2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine is CC(C)C(C)N(C)c1nc2cc(N)ccc2o1.
What is the InChIKey of 2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is LJRASWMKAFLTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-8(2)9(3)16(4)13-15-11-7-10(14)5-6-12(11)17-13/h5-9H,14H2,1-4H3.
What are the key properties of 2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine?
2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 233.31 g/mol, XLogP of 2.89, 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-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79885359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).