3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline

C17H20N2O — CID 80739514

IUPAC3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline
SMILESCCCOc1cc(N)cc(N2Cc3ccccc3C2)c1
InChIInChI=1S/C17H20N2O/c1-2-7-20-17-9-15(18)8-16(10-17)19-11-13-5-3-4-6-14(13)12-19/h3-6,8-10H,2,7,11-12,18H2,1H3
InChIKeyARLOJPJPWHVTOD-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.58
Rot. Bonds4

About 3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline

3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline (PubChem CID 80739514) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline
PubChem CID80739514
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline
SMILESCCCOc1cc(N)cc(N2Cc3ccccc3C2)c1
InChIInChI=1S/C17H20N2O/c1-2-7-20-17-9-15(18)8-16(10-17)19-11-13-5-3-4-6-14(13)12-19/h3-6,8-10H,2,7,11-12,18H2,1H3
InChIKeyARLOJPJPWHVTOD-UHFFFAOYSA-N
XLogP3.58
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydroindol-1-yl)-5-propoxyaniline
CID 80726948
1-(3-amino-5-propoxyphenyl)pyrrolidine-3,4-diol
CID 106667631
3-(4,4-diethylpiperidin-1-yl)-5-propoxyaniline
CID 80740038
1-(3-amino-5-propoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 80730032
3-(4-cyclopropylpiperazin-1-yl)-5-propoxyaniline
CID 80727202
3-(4-ethoxypiperidin-1-yl)-5-propoxyaniline
CID 80731611
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-propoxyaniline
CID 80725023
3-(4-methylazepan-1-yl)-5-propoxyaniline
CID 80735346
1-(3-amino-5-propoxyphenyl)piperidine-4-carboxamide
CID 80725596
3-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-propoxyaniline
CID 80739834
[1-(3-amino-5-propoxyphenyl)piperidin-3-yl]methanol
CID 80731187
3-(3-methoxy-4-methylpiperidin-1-yl)-5-propoxyaniline
CID 102955686

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline?
The IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline (CID 80739514) is 3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline is CCCOc1cc(N)cc(N2Cc3ccccc3C2)c1.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline?
The InChIKey is ARLOJPJPWHVTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-2-7-20-17-9-15(18)8-16(10-17)19-11-13-5-3-4-6-14(13)12-19/h3-6,8-10H,2,7,11-12,18H2,1H3.
What are the key properties of 3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline?
3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline has a molecular weight of 268.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-yl)-5-propoxyaniline is sourced from PubChem (CID 80739514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).