[4-(4-aminophenyl)-4-oxobutyl] 2-aminobenzoate

C17H18N2O3 — CID 163539120

IUPAC[4-(4-aminophenyl)-4-oxobutyl] 2-aminobenzoate
SMILESNc1ccc(C(=O)CCCOC(=O)c2ccccc2N)cc1
InChIInChI=1S/C17H18N2O3/c18-13-9-7-12(8-10-13)16(20)6-3-11-22-17(21)14-4-1-2-5-15(14)19/h1-2,4-5,7-10H,3,6,11,18-19H2
InChIKeyDZNXZIYOCVXLFZ-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.67
Rot. Bonds6

About [4-(4-aminophenyl)-4-oxobutyl] 2-aminobenzoate

[4-(4-aminophenyl)-4-oxobutyl] 2-aminobenzoate (PubChem CID 163539120) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [4-(4-aminophenyl)-4-oxobutyl] 2-aminobenzoate.

Molecular Properties

Compound Name[4-(4-aminophenyl)-4-oxobutyl] 2-aminobenzoate
PubChem CID163539120
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[4-(4-aminophenyl)-4-oxobutyl] 2-aminobenzoate
SMILESNc1ccc(C(=O)CCCOC(=O)c2ccccc2N)cc1
InChIInChI=1S/C17H18N2O3/c18-13-9-7-12(8-10-13)16(20)6-3-11-22-17(21)14-4-1-2-5-15(14)19/h1-2,4-5,7-10H,3,6,11,18-19H2
InChIKeyDZNXZIYOCVXLFZ-UHFFFAOYSA-N
XLogP2.67
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxypropyl 2-aminobenzoate
CID 61278385
dodecyl 2-aminobenzoate
CID 5095316
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CID 71412332
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
CID 43836069
1-(4-aminophenyl)-4-hydroxybutan-1-one
CID 53407117
pent-3-enyl 2-aminobenzoate
CID 85151102
4-aminobenzoic acid;methyl 2-aminobenzoate
CID 174874321
2-trimethylsilylethyl 2-aminobenzoate
CID 154264553
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
[10-[8-(2-aminobenzoyl)oxyoctyl]-9-nonylnonadecyl] 2-aminobenzoate
CID 11468402
4-amino-1-(2-aminophenyl)butan-1-one
CID 54530410

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminophenyl)-4-oxobutyl] 2-aminobenzoate?
The IUPAC name of [4-(4-aminophenyl)-4-oxobutyl] 2-aminobenzoate (CID 163539120) is [4-(4-aminophenyl)-4-oxobutyl] 2-aminobenzoate.
What is the SMILES notation for [4-(4-aminophenyl)-4-oxobutyl] 2-aminobenzoate?
The canonical SMILES for [4-(4-aminophenyl)-4-oxobutyl] 2-aminobenzoate is Nc1ccc(C(=O)CCCOC(=O)c2ccccc2N)cc1.
What is the InChIKey of [4-(4-aminophenyl)-4-oxobutyl] 2-aminobenzoate?
The InChIKey is DZNXZIYOCVXLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c18-13-9-7-12(8-10-13)16(20)6-3-11-22-17(21)14-4-1-2-5-15(14)19/h1-2,4-5,7-10H,3,6,11,18-19H2.
What are the key properties of [4-(4-aminophenyl)-4-oxobutyl] 2-aminobenzoate?
[4-(4-aminophenyl)-4-oxobutyl] 2-aminobenzoate has a molecular weight of 298.34 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminophenyl)-4-oxobutyl] 2-aminobenzoate is sourced from PubChem (CID 163539120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).