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

C17H20N2O — CID 62204800

IUPAC3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline
SMILESNc1cccc(OCCCN2Cc3ccccc3C2)c1
InChIInChI=1S/C17H20N2O/c18-16-7-3-8-17(11-16)20-10-4-9-19-12-14-5-1-2-6-15(14)13-19/h1-3,5-8,11H,4,9-10,12-13,18H2
InChIKeyQLDCVZKNJDQKFC-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.05
Rot. Bonds5

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

3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline (PubChem CID 62204800) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline.

Molecular Properties

Compound Name3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline
PubChem CID62204800
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline
SMILESNc1cccc(OCCCN2Cc3ccccc3C2)c1
InChIInChI=1S/C17H20N2O/c18-16-7-3-8-17(11-16)20-10-4-9-19-12-14-5-1-2-6-15(14)13-19/h1-3,5-8,11H,4,9-10,12-13,18H2
InChIKeyQLDCVZKNJDQKFC-UHFFFAOYSA-N
XLogP3.05
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline
CID 82164143
3-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]aniline
CID 82364127
3-[3-(2,6-dimethylmorpholin-4-yl)propoxy]aniline
CID 43365509
3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline
CID 63189406
4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline
CID 55050236
2-[2-(3-bromophenoxy)ethyl]-1,3-dihydroisoindole
CID 62205043
3-[3-(2-ethylmorpholin-4-yl)propoxy]aniline
CID 43562250
3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethoxy]aniline
CID 43365585
3-(3-pyrazol-1-ylpropoxy)aniline
CID 43174290
3-[2-(4-propylpiperazin-1-yl)ethoxy]aniline
CID 43174249
2-[4-(3-aminophenoxy)butoxy]aniline
CID 146356304
[4-[3-(3-aminophenoxy)propyl]morpholin-2-yl]methanol
CID 81205796

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline?
The IUPAC name of 3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline (CID 62204800) is 3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline.
What is the SMILES notation for 3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline?
The canonical SMILES for 3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline is Nc1cccc(OCCCN2Cc3ccccc3C2)c1.
What is the InChIKey of 3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline?
The InChIKey is QLDCVZKNJDQKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c18-16-7-3-8-17(11-16)20-10-4-9-19-12-14-5-1-2-6-15(14)13-19/h1-3,5-8,11H,4,9-10,12-13,18H2.
What are the key properties of 3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline?
3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline has a molecular weight of 268.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline is sourced from PubChem (CID 62204800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).