4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline

C16H18N2O — CID 55050236

IUPAC4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline
SMILESNc1ccc(OCCN2Cc3ccccc3C2)cc1
InChIInChI=1S/C16H18N2O/c17-15-5-7-16(8-6-15)19-10-9-18-11-13-3-1-2-4-14(13)12-18/h1-8H,9-12,17H2
InChIKeyRKZMCSHMNBAGNZ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.66
Rot. Bonds4

About 4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline

4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline (PubChem CID 55050236) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline.

Molecular Properties

Compound Name4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline
PubChem CID55050236
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline
SMILESNc1ccc(OCCN2Cc3ccccc3C2)cc1
InChIInChI=1S/C16H18N2O/c17-15-5-7-16(8-6-15)19-10-9-18-11-13-3-1-2-4-14(13)12-18/h1-8H,9-12,17H2
InChIKeyRKZMCSHMNBAGNZ-UHFFFAOYSA-N
XLogP2.66
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-phenylpiperazin-1-yl)ethoxy]aniline
CID 15573951
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]aniline;dihydrochloride
CID 10222918
3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline
CID 62204800
4-(2-morpholin-4-ylethoxy)aniline;hydrochloride
CID 89422137
2-[2-(3-bromophenoxy)ethyl]-1,3-dihydroisoindole
CID 62205043
4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile
CID 901228
2-(4-aminophenoxy)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62205697
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61015179
2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581674
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline?
The IUPAC name of 4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline (CID 55050236) is 4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline.
What is the SMILES notation for 4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline?
The canonical SMILES for 4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline is Nc1ccc(OCCN2Cc3ccccc3C2)cc1.
What is the InChIKey of 4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline?
The InChIKey is RKZMCSHMNBAGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c17-15-5-7-16(8-6-15)19-10-9-18-11-13-3-1-2-4-14(13)12-18/h1-8H,9-12,17H2.
What are the key properties of 4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline?
4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline has a molecular weight of 254.33 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline is sourced from PubChem (CID 55050236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).