3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione

C38H52N2O6 — CID 159194160

IUPAC3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione
SMILESCCCCCCOc1ccccc1OCCCN.CCCCCCOc1ccccc1OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H27NO4.C15H25NO2/c1-2-3-4-9-16-27-20-13-7-8-14-21(20)28-17-10-15-24-22(25)18-11-5-6-12-19(18)23(24)26;1-2-3-4-7-12-17-14-9-5-6-10-15(14)18-13-8-11-16/h5-8,11-14H,2-4,9-10,15-17H2,1H3;5-6,9-10H,2-4,7-8,11-13,16H2,1H3
InChIKeyKOLKQBMHLAQFET-UHFFFAOYSA-N
MW632.84 g/mol
LogP8.08
Rot. Bonds21

About 3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione

3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione (PubChem CID 159194160) has the molecular formula C38H52N2O6 and a molecular weight of 632.84 g/mol. Its IUPAC name is 3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione
PubChem CID159194160
Molecular FormulaC38H52N2O6
Molecular Weight632.84 g/mol
Exact Mass632.38
IUPAC Name3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione
SMILESCCCCCCOc1ccccc1OCCCN.CCCCCCOc1ccccc1OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H27NO4.C15H25NO2/c1-2-3-4-9-16-27-20-13-7-8-14-21(20)28-17-10-15-24-22(25)18-11-5-6-12-19(18)23(24)26;1-2-3-4-7-12-17-14-9-5-6-10-15(14)18-13-8-11-16/h5-8,11-14H,2-4,9-10,15-17H2,1H3;5-6,9-10H,2-4,7-8,11-13,16H2,1H3
InChIKeyKOLKQBMHLAQFET-UHFFFAOYSA-N
XLogP8.08
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
2-[2-(4-hexoxyphenoxy)ethyl]isoindole-1,3-dione
CID 90319157
6-(3-aminopropoxy)-2-butylbenzo[de]isoquinoline-1,3-dione
CID 132536505
methane;3-[(2-methylpropan-2-yl)oxy]propan-1-amine;2-[3-[(2-methylpropan-2-yl)oxy]propyl]isoindole-1,3-dione
CID 158181358
2-[7-[2-(4-ethoxyphenyl)phenoxy]heptyl]isoindole-1,3-dione
CID 70493533
2-[5-[3-ethyl-2-(2-ethylphenyl)phenoxy]pentyl]isoindole-1,3-dione
CID 70494796
2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
CID 112788844
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
4-methylpentan-1-amine;3-propan-2-yloxypropan-1-amine;2-(3-propan-2-yloxypropyl)isoindole-1,3-dione
CID 165099348
2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
3-(1,3-dioxoisoindol-2-yl)propyl-hexadecyl-dimethylazanium
CID 19834288

Frequently Asked Questions

What is the IUPAC name of 3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione?
The IUPAC name of 3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione (CID 159194160) is 3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione.
What is the SMILES notation for 3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione?
The canonical SMILES for 3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione is CCCCCCOc1ccccc1OCCCN.CCCCCCOc1ccccc1OCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione?
The InChIKey is KOLKQBMHLAQFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4.C15H25NO2/c1-2-3-4-9-16-27-20-13-7-8-14-21(20)28-17-10-15-24-22(25)18-11-5-6-12-19(18)23(24)26;1-2-3-4-7-12-17-14-9-5-6-10-15(14)18-13-8-11-16/h5-8,11-14H,2-4,9-10,15-17H2,1H3;5-6,9-10H,2-4,7-8,11-13,16H2,1H3.
What are the key properties of 3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione?
3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione has a molecular weight of 632.84 g/mol, XLogP of 8.08, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hexoxyphenoxy)propan-1-amine;2-[3-(2-hexoxyphenoxy)propyl]isoindole-1,3-dione is sourced from PubChem (CID 159194160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).