ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate

C17H18N2O2 — CID 82775125

IUPACethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(N2Cc3ccccc3C2)c1
InChIInChI=1S/C17H18N2O2/c1-2-21-17(20)12-7-8-15(18)16(9-12)19-10-13-5-3-4-6-14(13)11-19/h3-9H,2,10-11,18H2,1H3
InChIKeyBLJWQVFZSROWLS-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.97
Rot. Bonds3

About ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate

ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate (PubChem CID 82775125) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate
PubChem CID82775125
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Nameethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(N)c(N2Cc3ccccc3C2)c1
InChIInChI=1S/C17H18N2O2/c1-2-21-17(20)12-7-8-15(18)16(9-12)19-10-13-5-3-4-6-14(13)11-19/h3-9H,2,10-11,18H2,1H3
InChIKeyBLJWQVFZSROWLS-UHFFFAOYSA-N
XLogP2.97
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-amino-3-[4-(dimethylamino)piperidin-1-yl]benzoate
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ethyl 4-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
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ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458181
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
ethyl 4-amino-3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoate
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ethyl 4-(3-oxo-1H-isoindol-2-yl)-3-phenylbenzoate
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3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate?
The IUPAC name of ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate (CID 82775125) is ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate.
What is the SMILES notation for ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate?
The canonical SMILES for ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate is CCOC(=O)c1ccc(N)c(N2Cc3ccccc3C2)c1.
What is the InChIKey of ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate?
The InChIKey is BLJWQVFZSROWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-2-21-17(20)12-7-8-15(18)16(9-12)19-10-13-5-3-4-6-14(13)11-19/h3-9H,2,10-11,18H2,1H3.
What are the key properties of ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate?
ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate has a molecular weight of 282.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(1,3-dihydroisoindol-2-yl)benzoate is sourced from PubChem (CID 82775125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).