3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride

C20H34ClNO8 — CID 164593214

IUPAC3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride
SMILESCl.NCc1cccc(OCCOCCOCCOCCOCCOCCC(=O)O)c1
InChIInChI=1S/C20H33NO8.ClH/c21-17-18-2-1-3-19(16-18)29-15-14-28-13-12-27-11-10-26-9-8-25-7-6-24-5-4-20(22)23;/h1-3,16H,4-15,17,21H2,(H,22,23);1H
InChIKeyHLBPCKYHMQKMQX-UHFFFAOYSA-N
MW451.94 g/mol
LogP1.50
Rot. Bonds20

About 3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride

3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride (PubChem CID 164593214) has the molecular formula C20H34ClNO8 and a molecular weight of 451.94 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride
PubChem CID164593214
Molecular FormulaC20H34ClNO8
Molecular Weight451.94 g/mol
Exact Mass451.20
IUPAC Name3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride
SMILESCl.NCc1cccc(OCCOCCOCCOCCOCCOCCC(=O)O)c1
InChIInChI=1S/C20H33NO8.ClH/c21-17-18-2-1-3-19(16-18)29-15-14-28-13-12-27-11-10-26-9-8-25-7-6-24-5-4-20(22)23;/h1-3,16H,4-15,17,21H2,(H,22,23);1H
InChIKeyHLBPCKYHMQKMQX-UHFFFAOYSA-N
XLogP1.50
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid
CID 164592889
[3-[2-(2-phenoxyethoxy)ethoxy]phenyl]methanamine
CID 43254185
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-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 167192586
methyl 6-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 168970083
[3-[3-[3-(2-methoxyethoxy)propoxy]propoxy]phenyl]methanamine
CID 103401471
3-[3-(chloromethyl)phenoxy]propanoic acid
CID 54044579
[3-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methanamine
CID 82955995
2-[3-(aminomethyl)phenoxy]ethanol
CID 21465373
3-[3-(aminomethyl)phenoxy]-N-methylpropanamide
CID 62324722
3-[3-(aminomethyl)phenoxy]-N-phenylpropanamide
CID 106485112

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride?
The IUPAC name of 3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride (CID 164593214) is 3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride is Cl.NCc1cccc(OCCOCCOCCOCCOCCOCCC(=O)O)c1.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride?
The InChIKey is HLBPCKYHMQKMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO8.ClH/c21-17-18-2-1-3-19(16-18)29-15-14-28-13-12-27-11-10-26-9-8-25-7-6-24-5-4-20(22)23;/h1-3,16H,4-15,17,21H2,(H,22,23);1H.
What are the key properties of 3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride?
3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride has a molecular weight of 451.94 g/mol, XLogP of 1.50, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride is sourced from PubChem (CID 164593214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).