4-[[(2-ethyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol

C16H16N2O3 — CID 60931175

IUPAC4-[[(2-ethyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol
SMILESCCc1nc2cc(NCc3ccc(O)cc3O)ccc2o1
InChIInChI=1S/C16H16N2O3/c1-2-16-18-13-7-11(4-6-15(13)21-16)17-9-10-3-5-12(19)8-14(10)20/h3-8,17,19-20H,2,9H2,1H3
InChIKeyWLBGFYGBJKPYAC-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.41
Rot. Bonds4

About 4-[[(2-ethyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol

4-[[(2-ethyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol (PubChem CID 60931175) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-[[(2-ethyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[(2-ethyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol
PubChem CID60931175
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name4-[[(2-ethyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol
SMILESCCc1nc2cc(NCc3ccc(O)cc3O)ccc2o1
InChIInChI=1S/C16H16N2O3/c1-2-16-18-13-7-11(4-6-15(13)21-16)17-9-10-3-5-12(19)8-14(10)20/h3-8,17,19-20H,2,9H2,1H3
InChIKeyWLBGFYGBJKPYAC-UHFFFAOYSA-N
XLogP3.41
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol
CID 28675939
2-ethyl-N-[(2-fluorophenyl)methyl]-1,3-benzoxazol-5-amine
CID 60930795
2-ethyl-N-methyl-1,3-benzoxazol-5-amine
CID 63090196
2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine
CID 54976526
2-ethyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine
CID 66400033
2-ethyl-N-hexyl-1,3-benzoxazol-5-amine
CID 63451586
2-[[(2-ethyl-1,3-benzoxazol-5-yl)amino]methyl]-2-methylbutan-1-ol
CID 81418601
N-[(3-chloro-4-methylphenyl)methyl]-2-ethyl-1,3-benzoxazol-5-amine
CID 106816642
2-ethyl-N-(2-methylpentyl)-1,3-benzoxazol-5-amine
CID 54866635
3-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-2-methylbutan-2-ol
CID 65337571
2-ethyl-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzoxazol-5-amine
CID 66416145
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzene-1,3-diol
CID 43746434

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[(2-ethyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol (CID 60931175) is 4-[[(2-ethyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[(2-ethyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[(2-ethyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol is CCc1nc2cc(NCc3ccc(O)cc3O)ccc2o1.
What is the InChIKey of 4-[[(2-ethyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol?
The InChIKey is WLBGFYGBJKPYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-2-16-18-13-7-11(4-6-15(13)21-16)17-9-10-3-5-12(19)8-14(10)20/h3-8,17,19-20H,2,9H2,1H3.
What are the key properties of 4-[[(2-ethyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol?
4-[[(2-ethyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol has a molecular weight of 284.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol is sourced from PubChem (CID 60931175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).