3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline

C18H22N2O2 — CID 82164143

IUPAC3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline
SMILESCOc1ccc2c(c1)CN(CCCOc1cccc(N)c1)C2
InChIInChI=1S/C18H22N2O2/c1-21-17-7-6-14-12-20(13-15(14)10-17)8-3-9-22-18-5-2-4-16(19)11-18/h2,4-7,10-11H,3,8-9,12-13,19H2,1H3
InChIKeyUYBATBBMJQCGIE-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.06
Rot. Bonds6

About 3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline

3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline (PubChem CID 82164143) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline.

Molecular Properties

Compound Name3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline
PubChem CID82164143
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline
SMILESCOc1ccc2c(c1)CN(CCCOc1cccc(N)c1)C2
InChIInChI=1S/C18H22N2O2/c1-21-17-7-6-14-12-20(13-15(14)10-17)8-3-9-22-18-5-2-4-16(19)11-18/h2,4-7,10-11H,3,8-9,12-13,19H2,1H3
InChIKeyUYBATBBMJQCGIE-UHFFFAOYSA-N
XLogP3.06
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,3-dihydroisoindol-2-yl)propoxy]aniline
CID 62204800
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498
3-[3-(2,6-dimethylmorpholin-4-yl)propoxy]aniline
CID 43365509
4-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)ethyl]cyclohexan-1-amine
CID 101104166
1-[3-(3-methoxyphenoxy)propyl]piperidin-4-amine
CID 28802855
3-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]aniline
CID 82364127
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
3-[3-(2-ethylmorpholin-4-yl)propoxy]aniline
CID 43562250
3-methoxyaniline;sulfane
CID 174447811
2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 18176535
3-[2-(4-propylpiperazin-1-yl)ethoxy]aniline
CID 43174249
3-[2-(3-tert-butylazetidin-1-yl)ethoxy]aniline
CID 79677306

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline?
The IUPAC name of 3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline (CID 82164143) is 3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline.
What is the SMILES notation for 3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline?
The canonical SMILES for 3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline is COc1ccc2c(c1)CN(CCCOc1cccc(N)c1)C2.
What is the InChIKey of 3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline?
The InChIKey is UYBATBBMJQCGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-21-17-7-6-14-12-20(13-15(14)10-17)8-3-9-22-18-5-2-4-16(19)11-18/h2,4-7,10-11H,3,8-9,12-13,19H2,1H3.
What are the key properties of 3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline?
3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline has a molecular weight of 298.39 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-methoxy-1,3-dihydroisoindol-2-yl)propoxy]aniline is sourced from PubChem (CID 82164143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).