3-(3-amino-4-butoxyphenyl)propanoic acid

C13H19NO3 — CID 82152584

IUPAC3-(3-amino-4-butoxyphenyl)propanoic acid
SMILESCCCCOc1ccc(CCC(=O)O)cc1N
InChIInChI=1S/C13H19NO3/c1-2-3-8-17-12-6-4-10(9-11(12)14)5-7-13(15)16/h4,6,9H,2-3,5,7-8,14H2,1H3,(H,15,16)
InChIKeyWKNZMHKQNJUBSU-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.46
Rot. Bonds7

About 3-(3-amino-4-butoxyphenyl)propanoic acid

3-(3-amino-4-butoxyphenyl)propanoic acid (PubChem CID 82152584) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(3-amino-4-butoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-amino-4-butoxyphenyl)propanoic acid
PubChem CID82152584
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-(3-amino-4-butoxyphenyl)propanoic acid
SMILESCCCCOc1ccc(CCC(=O)O)cc1N
InChIInChI=1S/C13H19NO3/c1-2-3-8-17-12-6-4-10(9-11(12)14)5-7-13(15)16/h4,6,9H,2-3,5,7-8,14H2,1H3,(H,15,16)
InChIKeyWKNZMHKQNJUBSU-UHFFFAOYSA-N
XLogP2.46
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-4-butoxyphenyl)-N-propylpropanamide
CID 82152760
3-(3-amino-4-butoxyphenyl)-N-(4-methylphenyl)propanamide
CID 82153712
3-(3-amino-4-propoxyphenyl)-N,N-dimethylpropanamide
CID 82153364
3-(3-amino-4-propoxyphenyl)-N,N-dipropylpropanamide
CID 94759946
3-[3-[5-(2-carboxyethyl)-2-heptoxyphenyl]-4-hydroxyphenyl]propanoic acid
CID 54012776
3-(3-amino-4-propoxyphenyl)-N-(3-hydroxypropyl)propanamide
CID 82152736
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
4-(2-amino-4-methoxyphenoxy)butanoic acid
CID 123796019
3-(3-amino-4-propoxyphenyl)-N-(2-methylpropyl)propanamide
CID 82152739
3-amino-4-butoxybenzamide
CID 43448596
3-(3-amino-4-methylphenyl)propanoic acid
CID 46948732
3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20985123

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-butoxyphenyl)propanoic acid?
The IUPAC name of 3-(3-amino-4-butoxyphenyl)propanoic acid (CID 82152584) is 3-(3-amino-4-butoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3-amino-4-butoxyphenyl)propanoic acid?
The canonical SMILES for 3-(3-amino-4-butoxyphenyl)propanoic acid is CCCCOc1ccc(CCC(=O)O)cc1N.
What is the InChIKey of 3-(3-amino-4-butoxyphenyl)propanoic acid?
The InChIKey is WKNZMHKQNJUBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-8-17-12-6-4-10(9-11(12)14)5-7-13(15)16/h4,6,9H,2-3,5,7-8,14H2,1H3,(H,15,16).
What are the key properties of 3-(3-amino-4-butoxyphenyl)propanoic acid?
3-(3-amino-4-butoxyphenyl)propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-butoxyphenyl)propanoic acid is sourced from PubChem (CID 82152584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).