1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone

C15H14N2O3 — CID 96667508

IUPAC1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ccc3c(c2)OCO3)c(N)c1
InChIInChI=1S/C15H14N2O3/c1-9(18)10-2-4-13(12(16)6-10)17-11-3-5-14-15(7-11)20-8-19-14/h2-7,17H,8,16H2,1H3
InChIKeyMINICWTUFANVQJ-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.94
Rot. Bonds3

About 1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone

1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone (PubChem CID 96667508) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone
PubChem CID96667508
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ccc3c(c2)OCO3)c(N)c1
InChIInChI=1S/C15H14N2O3/c1-9(18)10-2-4-13(12(16)6-10)17-11-3-5-14-15(7-11)20-8-19-14/h2-7,17H,8,16H2,1H3
InChIKeyMINICWTUFANVQJ-UHFFFAOYSA-N
XLogP2.94
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-acetyl-2-aminoanilino)phenyl]ethanone
CID 82487575
3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide
CID 43153447
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
1-[3-amino-4-(3-methoxyanilino)phenyl]ethanone
CID 82482529
5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid
CID 81440039
[3-amino-5-(1,3-benzodioxol-5-ylamino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 141278033
N-(4-acetylphenyl)-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxamide
CID 109164518
1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19146472
3-amino-N-(1,3-benzodioxol-5-yl)-4,5-dichlorobenzamide
CID 61092953
N-(3-acetylphenyl)-N'-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanediamide
CID 108969732
N-(4-acetylphenyl)-5-(1,3-benzodioxol-5-ylamino)pyrazine-2-carboxamide
CID 109294079
6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide
CID 109359392

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone?
The IUPAC name of 1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone (CID 96667508) is 1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone?
The canonical SMILES for 1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone is CC(=O)c1ccc(Nc2ccc3c(c2)OCO3)c(N)c1.
What is the InChIKey of 1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone?
The InChIKey is MINICWTUFANVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-9(18)10-2-4-13(12(16)6-10)17-11-3-5-14-15(7-11)20-8-19-14/h2-7,17H,8,16H2,1H3.
What are the key properties of 1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone?
1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone has a molecular weight of 270.29 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone is sourced from PubChem (CID 96667508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).