2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride

C17H28ClNO5 — CID 168970123

IUPAC2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride
SMILESCl.NCc1cccc(OCCCCCOCCCOCC(=O)O)c1
InChIInChI=1S/C17H27NO5.ClH/c18-13-15-6-4-7-16(12-15)23-11-3-1-2-8-21-9-5-10-22-14-17(19)20;/h4,6-7,12H,1-3,5,8-11,13-14,18H2,(H,19,20);1H
InChIKeySAVYIFQLMZYQTM-UHFFFAOYSA-N
MW361.87 g/mol
LogP2.62
Rot. Bonds14

About 2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride

2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride (PubChem CID 168970123) has the molecular formula C17H28ClNO5 and a molecular weight of 361.87 g/mol. Its IUPAC name is 2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride
PubChem CID168970123
Molecular FormulaC17H28ClNO5
Molecular Weight361.87 g/mol
Exact Mass361.17
IUPAC Name2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride
SMILESCl.NCc1cccc(OCCCCCOCCCOCC(=O)O)c1
InChIInChI=1S/C17H27NO5.ClH/c18-13-15-6-4-7-16(12-15)23-11-3-1-2-8-21-9-5-10-22-14-17(19)20;/h4,6-7,12H,1-3,5,8-11,13-14,18H2,(H,19,20);1H
InChIKeySAVYIFQLMZYQTM-UHFFFAOYSA-N
XLogP2.62
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[2-[2-[3-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid;hydrochloride
CID 164593214
[3-(3-hexoxypropoxy)phenyl]methanamine
CID 43254403
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
methyl 6-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 168970083
2-[3-[5-[3-(aminomethyl)-4-fluorophenoxy]pentoxy]propoxy]acetic acid;hydrochloride
CID 168969888
5-[3-(aminomethyl)phenoxy]pentan-1-ol
CID 62228589
[3-[3-(2-propoxyethoxy)propoxy]phenyl]methanamine
CID 55231654
[3-(3-ethoxypropoxy)phenyl]methanamine
CID 43253998
[3-[2-(2-phenoxyethoxy)ethoxy]phenyl]methanamine
CID 43254185
[3-[5-[3-(aminomethyl)phenyl]peroxypentoxy]phenyl]methanamine
CID 22002116

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride (CID 168970123) is 2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride is Cl.NCc1cccc(OCCCCCOCCCOCC(=O)O)c1.
What is the InChIKey of 2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride?
The InChIKey is SAVYIFQLMZYQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5.ClH/c18-13-15-6-4-7-16(12-15)23-11-3-1-2-8-21-9-5-10-22-14-17(19)20;/h4,6-7,12H,1-3,5,8-11,13-14,18H2,(H,19,20);1H.
What are the key properties of 2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride?
2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride has a molecular weight of 361.87 g/mol, XLogP of 2.62, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[3-(aminomethyl)phenoxy]pentoxy]propoxy]acetic acid;hydrochloride is sourced from PubChem (CID 168970123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).