4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline

C16H18N2O — CID 63676090

IUPAC4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline
SMILESCCOc1cc(N2Cc3ccccc3C2)ccc1N
InChIInChI=1S/C16H18N2O/c1-2-19-16-9-14(7-8-15(16)17)18-10-12-5-3-4-6-13(12)11-18/h3-9H,2,10-11,17H2,1H3
InChIKeyGENLDADAXWIPRN-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.19
Rot. Bonds3

About 4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline

4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline (PubChem CID 63676090) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline
PubChem CID63676090
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline
SMILESCCOc1cc(N2Cc3ccccc3C2)ccc1N
InChIInChI=1S/C16H18N2O/c1-2-19-16-9-14(7-8-15(16)17)18-10-12-5-3-4-6-13(12)11-18/h3-9H,2,10-11,17H2,1H3
InChIKeyGENLDADAXWIPRN-UHFFFAOYSA-N
XLogP3.19
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dihydro-2H-quinolin-1-yl)-2-ethoxyaniline
CID 63670067
4-(1,3-dihydroisoindol-2-yl)benzene-1,2-diamine
CID 106750709
1-(4-amino-3-ethoxyphenyl)-4-methylpiperidin-4-ol
CID 81097075
4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one
CID 102888311
2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline
CID 55232962
2-ethoxy-4-(4-methylsulfanylpiperidin-1-yl)aniline
CID 114236646
2-ethoxy-4-(2,3,5-trimethylpiperidin-1-yl)aniline
CID 114592000
2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline
CID 66649743
3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline
CID 80739514
4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethoxyaniline
CID 124709079
methyl 1-(4-amino-3-ethoxyphenyl)piperidine-4-carboxylate
CID 169094237
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethoxyaniline
CID 79932420

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline (CID 63676090) is 4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline is CCOc1cc(N2Cc3ccccc3C2)ccc1N.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline?
The InChIKey is GENLDADAXWIPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-2-19-16-9-14(7-8-15(16)17)18-10-12-5-3-4-6-13(12)11-18/h3-9H,2,10-11,17H2,1H3.
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline?
4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline has a molecular weight of 254.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-2-ethoxyaniline is sourced from PubChem (CID 63676090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).