5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid

C22H37NO6 — CID 164592889

IUPAC5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid
SMILESNCc1cccc(OCCCCCCOCCOCCOCCCCC(=O)O)c1
InChIInChI=1S/C22H37NO6/c23-19-20-8-7-9-21(18-20)29-13-5-2-1-4-11-26-14-16-28-17-15-27-12-6-3-10-22(24)25/h7-9,18H,1-6,10-17,19,23H2,(H,24,25)
InChIKeyWYJJJFJYTWIDAG-UHFFFAOYSA-N
MW411.54 g/mol
LogP3.39
Rot. Bonds20

About 5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid

5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid (PubChem CID 164592889) has the molecular formula C22H37NO6 and a molecular weight of 411.54 g/mol. Its IUPAC name is 5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid.

Molecular Properties

Compound Name5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid
PubChem CID164592889
Molecular FormulaC22H37NO6
Molecular Weight411.54 g/mol
Exact Mass411.26
IUPAC Name5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid
SMILESNCc1cccc(OCCCCCCOCCOCCOCCCCC(=O)O)c1
InChIInChI=1S/C22H37NO6/c23-19-20-8-7-9-21(18-20)29-13-5-2-1-4-11-26-14-16-28-17-15-27-12-6-3-10-22(24)25/h7-9,18H,1-6,10-17,19,23H2,(H,24,25)
InChIKeyWYJJJFJYTWIDAG-UHFFFAOYSA-N
XLogP3.39
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.39
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-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride
CID 164593214
methyl 6-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 168970083
2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride
CID 168970123
methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride
CID 164593161
[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]phenyl]methanamine
CID 103401471
[3-[2-(2-phenoxyethoxy)ethoxy]phenyl]methanamine
CID 43254185
[3-(3-hexoxypropoxy)phenyl]methanamine
CID 43254403
6-[2-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid;hydrochloride
CID 164592528
5-[3-(aminomethyl)phenoxy]pentan-1-ol
CID 62228589
[3-[5-[3-(aminomethyl)phenyl]peroxypentoxy]phenyl]methanamine
CID 22002116
[3-[3-(2-propoxyethoxy)propoxy]phenyl]methanamine
CID 55231654
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid?
The IUPAC name of 5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid (CID 164592889) is 5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid.
What is the SMILES notation for 5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid?
The canonical SMILES for 5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid is NCc1cccc(OCCCCCCOCCOCCOCCCCC(=O)O)c1.
What is the InChIKey of 5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid?
The InChIKey is WYJJJFJYTWIDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO6/c23-19-20-8-7-9-21(18-20)29-13-5-2-1-4-11-26-14-16-28-17-15-27-12-6-3-10-22(24)25/h7-9,18H,1-6,10-17,19,23H2,(H,24,25).
What are the key properties of 5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid?
5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid has a molecular weight of 411.54 g/mol, XLogP of 3.39, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid is sourced from PubChem (CID 164592889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).