2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine

C16H17N3O — CID 79890771

IUPAC2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine
SMILESCC(C)c1ccc(Nc2nc3ccc(N)cc3o2)cc1
InChIInChI=1S/C16H17N3O/c1-10(2)11-3-6-13(7-4-11)18-16-19-14-8-5-12(17)9-15(14)20-16/h3-10H,17H2,1-2H3,(H,18,19)
InChIKeyOOXQEHOGNJXBPF-UHFFFAOYSA-N
MW267.33 g/mol
LogP4.28
Rot. Bonds3

About 2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine

2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine (PubChem CID 79890771) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine
PubChem CID79890771
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine
SMILESCC(C)c1ccc(Nc2nc3ccc(N)cc3o2)cc1
InChIInChI=1S/C16H17N3O/c1-10(2)11-3-6-13(7-4-11)18-16-19-14-8-5-12(17)9-15(14)20-16/h3-10H,17H2,1-2H3,(H,18,19)
InChIKeyOOXQEHOGNJXBPF-UHFFFAOYSA-N
XLogP4.28
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 54.28
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

2-N-[4-(difluoromethoxy)phenyl]-1,3-benzoxazole-2,6-diamine
CID 79881963
2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine
CID 79890014
2-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazole-2,5-diamine
CID 103436488
2-N-(2-bromo-5-chlorophenyl)-1,3-benzoxazole-2,6-diamine
CID 81263718
2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79884466
2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine
CID 79890419
methyl 2-[(6-amino-1,3-benzoxazol-2-yl)amino]-3-methylbutanoate
CID 79892913
2-N-[1-(2-methylphenyl)ethyl]-1,3-benzoxazole-2,6-diamine
CID 79892619
2-N-(1-ethoxypropan-2-yl)-1,3-benzoxazole-2,6-diamine
CID 79893287
2-[(6-amino-1,3-benzoxazol-2-yl)amino]-N-propan-2-ylacetamide
CID 79890029
2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine
CID 79893467
2-N-(2,4-dibromophenyl)-1,3-benzoxazole-2,6-diamine
CID 79892542

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine (CID 79890771) is 2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine is CC(C)c1ccc(Nc2nc3ccc(N)cc3o2)cc1.
What is the InChIKey of 2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine?
The InChIKey is OOXQEHOGNJXBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-10(2)11-3-6-13(7-4-11)18-16-19-14-8-5-12(17)9-15(14)20-16/h3-10H,17H2,1-2H3,(H,18,19).
What are the key properties of 2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine?
2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine has a molecular weight of 267.33 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79890771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).