2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate

C17H20N2O4 — CID 70629829

IUPAC2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate
SMILESCCOC(=O)c1ccc(N)cc1.Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C9H11NO2.C8H9NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7;9-7-3-1-2-6(4-7)5-8(10)11/h3-6H,2,10H2,1H3;1-4H,5,9H2,(H,10,11)
InChIKeyLVHHUBRIPNSOLL-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.34
Rot. Bonds4

About 2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate

2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate (PubChem CID 70629829) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate.

Molecular Properties

Compound Name2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate
PubChem CID70629829
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate
SMILESCCOC(=O)c1ccc(N)cc1.Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C9H11NO2.C8H9NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7;9-7-3-1-2-6(4-7)5-8(10)11/h3-6H,2,10H2,1H3;1-4H,5,9H2,(H,10,11)
InChIKeyLVHHUBRIPNSOLL-UHFFFAOYSA-N
XLogP2.34
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminophenyl)acetic acid;propanoic acid
CID 175479045
ethyl 4-aminobenzoate
CID 2337
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
CID 20689324
2-(3-aminophenyl)acetic acid;2-phenylacetamide
CID 157497347
ethyl 4-aminobenzoate;ethyl 3-aminopropanoate
CID 159822320
2-(3-aminophenyl)-1-(4-methylphenyl)ethanone
CID 116577086
1-(4-aminophenyl)-2-(3-ethylphenyl)ethanone
CID 145137621
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738
S-ethyl 2-(3-aminophenyl)ethanethioate
CID 21201588
ethyl 4-[[2-(3-methylphenyl)acetyl]amino]benzoate
CID 113098824
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate?
The IUPAC name of 2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate (CID 70629829) is 2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate.
What is the SMILES notation for 2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate?
The canonical SMILES for 2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate is CCOC(=O)c1ccc(N)cc1.Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate?
The InChIKey is LVHHUBRIPNSOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C8H9NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7;9-7-3-1-2-6(4-7)5-8(10)11/h3-6H,2,10H2,1H3;1-4H,5,9H2,(H,10,11).
What are the key properties of 2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate?
2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate has a molecular weight of 316.36 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)acetic acid;ethyl 4-aminobenzoate is sourced from PubChem (CID 70629829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).