3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid

C21H35NO6 — CID 164592967

IUPAC3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(N)c1ccc(OCCCCCCOCCOCCOCCC(=O)O)cc1
InChIInChI=1S/C21H35NO6/c1-18(22)19-6-8-20(9-7-19)28-12-5-3-2-4-11-25-14-16-27-17-15-26-13-10-21(23)24/h6-9,18H,2-5,10-17,22H2,1H3,(H,23,24)
InChIKeyWPGFLGMFIJVYNY-UHFFFAOYSA-N
MW397.51 g/mol
LogP3.17
Rot. Bonds18

About 3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 164592967) has the molecular formula C21H35NO6 and a molecular weight of 397.51 g/mol. Its IUPAC name is 3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid
PubChem CID164592967
Molecular FormulaC21H35NO6
Molecular Weight397.51 g/mol
Exact Mass397.25
IUPAC Name3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(N)c1ccc(OCCCCCCOCCOCCOCCC(=O)O)cc1
InChIInChI=1S/C21H35NO6/c1-18(22)19-6-8-20(9-7-19)28-12-5-3-2-4-11-25-14-16-27-17-15-26-13-10-21(23)24/h6-9,18H,2-5,10-17,22H2,1H3,(H,23,24)
InChIKeyWPGFLGMFIJVYNY-UHFFFAOYSA-N
XLogP3.17
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid
CID 164592799
tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 167192994
(1R)-1-[4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 103402999
methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate
CID 164592816
6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride
CID 164592528
methyl 2-[3-[5-[4-[(1S)-1-aminoethyl]phenoxy]pentoxy]propoxy]acetate;hydrochloride
CID 164592815
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
1-[4-(3-phenoxypropoxy)phenyl]ethanamine
CID 13012117
1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 61491408
(1S)-1-[4-(2-fluoroethoxy)phenyl]ethanamine
CID 80699771
2-[4-(2-carboxyethoxy)phenoxy]propanoic acid
CID 69292978
methyl 4-[2-[2-[6-[3-[(1S)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]butanoate
CID 164593088

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid (CID 164592967) is 3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid is CC(N)c1ccc(OCCCCCCOCCOCCOCCC(=O)O)cc1.
What is the InChIKey of 3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is WPGFLGMFIJVYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO6/c1-18(22)19-6-8-20(9-7-19)28-12-5-3-2-4-11-25-14-16-27-17-15-26-13-10-21(23)24/h6-9,18H,2-5,10-17,22H2,1H3,(H,23,24).
What are the key properties of 3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 397.51 g/mol, XLogP of 3.17, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[6-[4-(1-aminoethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 164592967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).