[4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate

C16H16N2O4 — CID 172815309

IUPAC[4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(OC(C)=O)c(N)c2)cc1N
InChIInChI=1S/C16H16N2O4/c1-9(19)21-15-5-3-11(7-13(15)17)12-4-6-16(14(18)8-12)22-10(2)20/h3-8H,17-18H2,1-2H3
InChIKeySSQJJRLKMPSXIE-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.37
Rot. Bonds3

About [4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate

[4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate (PubChem CID 172815309) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is [4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate.

Molecular Properties

Compound Name[4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate
PubChem CID172815309
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name[4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(OC(C)=O)c(N)c2)cc1N
InChIInChI=1S/C16H16N2O4/c1-9(19)21-15-5-3-11(7-13(15)17)12-4-6-16(14(18)8-12)22-10(2)20/h3-8H,17-18H2,1-2H3
InChIKeySSQJJRLKMPSXIE-UHFFFAOYSA-N
XLogP2.37
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-4-(1-benzofuran-2-yl)phenyl] acetate
CID 89335862
5-(3-amino-4-methoxyphenyl)-2-methoxyaniline
CID 22646067
(2,4-diphenylphenyl) acetate
CID 57057849
2-acetyloxy-4-(4-acetyloxy-3-carboxyphenyl)benzoic acid
CID 122608425
2-acetyloxy-5-aminobenzoic acid
CID 13140652
(4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 71339719
(2-hydroxy-5-phenylphenyl) acetate
CID 19755516
[2-(4-aminophenyl)phenyl] acetate
CID 68788383
[4-(3-aminophenyl)phenyl] acetate
CID 68785053
[2-butan-2-yl-4-(4-methylphenyl)phenyl] acetate
CID 166105483
(2,4-diaminophenyl) propanoate
CID 89154714
(2-amino-4-methylphenyl) methyl carbonate
CID 130705115

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate?
The IUPAC name of [4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate (CID 172815309) is [4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate.
What is the SMILES notation for [4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate?
The canonical SMILES for [4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate is CC(=O)Oc1ccc(-c2ccc(OC(C)=O)c(N)c2)cc1N.
What is the InChIKey of [4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate?
The InChIKey is SSQJJRLKMPSXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9(19)21-15-5-3-11(7-13(15)17)12-4-6-16(14(18)8-12)22-10(2)20/h3-8H,17-18H2,1-2H3.
What are the key properties of [4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate?
[4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate has a molecular weight of 300.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate is sourced from PubChem (CID 172815309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).