3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride

C18H30ClNO3 — CID 23121390

IUPAC3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
SMILESCCCCCCOc1ccc(CCCNCCC(=O)O)cc1.Cl
InChIInChI=1S/C18H29NO3.ClH/c1-2-3-4-5-15-22-17-10-8-16(9-11-17)7-6-13-19-14-12-18(20)21;/h8-11,19H,2-7,12-15H2,1H3,(H,20,21);1H
InChIKeyKIJIJHZFRJUYFI-UHFFFAOYSA-N
MW343.90 g/mol
LogP4.06
Rot. Bonds13

About 3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride

3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride (PubChem CID 23121390) has the molecular formula C18H30ClNO3 and a molecular weight of 343.90 g/mol. Its IUPAC name is 3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
PubChem CID23121390
Molecular FormulaC18H30ClNO3
Molecular Weight343.90 g/mol
Exact Mass343.19
IUPAC Name3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
SMILESCCCCCCOc1ccc(CCCNCCC(=O)O)cc1.Cl
InChIInChI=1S/C18H29NO3.ClH/c1-2-3-4-5-15-22-17-10-8-16(9-11-17)7-6-13-19-14-12-18(20)21;/h8-11,19H,2-7,12-15H2,1H3,(H,20,21);1H
InChIKeyKIJIJHZFRJUYFI-UHFFFAOYSA-N
XLogP4.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(4-hexylphenoxy)heptanoic acid
CID 54502336
3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121328
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121193
3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid
CID 23121607
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804818

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride (CID 23121390) is 3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride is CCCCCCOc1ccc(CCCNCCC(=O)O)cc1.Cl.
What is the InChIKey of 3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride?
The InChIKey is KIJIJHZFRJUYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3.ClH/c1-2-3-4-5-15-22-17-10-8-16(9-11-17)7-6-13-19-14-12-18(20)21;/h8-11,19H,2-7,12-15H2,1H3,(H,20,21);1H.
What are the key properties of 3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride?
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride has a molecular weight of 343.90 g/mol, XLogP of 4.06, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 23121390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).