[3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride

C12H18ClNO3 — CID 44667842

IUPAC[3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride
SMILESCCOc1ccc(C(C[NH3+])CC(=O)O)cc1.[Cl-]
InChIInChI=1S/C12H17NO3.ClH/c1-2-16-11-5-3-9(4-6-11)10(8-13)7-12(14)15;/h3-6,10H,2,7-8,13H2,1H3,(H,14,15);1H
InChIKeyPFRYWXQGAXUWQZ-UHFFFAOYSA-N
MW259.73 g/mol
LogP-2.11
Rot. Bonds6

About [3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride

[3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride (PubChem CID 44667842) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is [3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride.

Molecular Properties

Compound Name[3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride
PubChem CID44667842
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name[3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride
SMILESCCOc1ccc(C(C[NH3+])CC(=O)O)cc1.[Cl-]
InChIInChI=1S/C12H17NO3.ClH/c1-2-16-11-5-3-9(4-6-11)10(8-13)7-12(14)15;/h3-6,10H,2,7-8,13H2,1H3,(H,14,15);1H
InChIKeyPFRYWXQGAXUWQZ-UHFFFAOYSA-N
XLogP-2.11
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 5-2.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(carboxymethoxy)phenyl]pentanoic acid
CID 101226373
(3S)-3-acetamido-3-(4-ethoxyphenyl)propanoic acid
CID 686146
3-[4-(2,2,2-trifluoroethoxy)phenyl]pentanedioic acid
CID 21068680
(2S)-2-amino-2-(4-ethoxyphenyl)acetic acid;hydrochloride
CID 162344172
[(1R)-2-azaniumyl-1-(4-ethoxyphenyl)ethyl]-diethylazanium
CID 9160917
2-(4-ethoxyphenyl)-2-methoxyacetic acid
CID 83224411
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 65419472
5-(4-ethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 24727207
(3R)-3-acetamido-3-(4-ethoxyphenyl)propanoate
CID 6921315
[(1S)-1-(4-ethoxyphenyl)ethyl]azanium chloride
CID 89251854
3-(4-phenoxyphenyl)pentanedioic acid
CID 170564926

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride?
The IUPAC name of [3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride (CID 44667842) is [3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride.
What is the SMILES notation for [3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride?
The canonical SMILES for [3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride is CCOc1ccc(C(C[NH3+])CC(=O)O)cc1.[Cl-].
What is the InChIKey of [3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride?
The InChIKey is PFRYWXQGAXUWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-2-16-11-5-3-9(4-6-11)10(8-13)7-12(14)15;/h3-6,10H,2,7-8,13H2,1H3,(H,14,15);1H.
What are the key properties of [3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride?
[3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride has a molecular weight of 259.73 g/mol, XLogP of -2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(4-ethoxyphenyl)propyl]azanium chloride is sourced from PubChem (CID 44667842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).