3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid

C15H20N2O4 — CID 82329989

IUPAC3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid
SMILESN#Cc1ccc(CN(CCOCCO)CCC(=O)O)cc1
InChIInChI=1S/C15H20N2O4/c16-11-13-1-3-14(4-2-13)12-17(6-5-15(19)20)7-9-21-10-8-18/h1-4,18H,5-10,12H2,(H,19,20)
InChIKeyJDPJGYUMGDWLPZ-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.84
Rot. Bonds10

About 3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid

3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid (PubChem CID 82329989) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid
PubChem CID82329989
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid
SMILESN#Cc1ccc(CN(CCOCCO)CCC(=O)O)cc1
InChIInChI=1S/C15H20N2O4/c16-11-13-1-3-14(4-2-13)12-17(6-5-15(19)20)7-9-21-10-8-18/h1-4,18H,5-10,12H2,(H,19,20)
InChIKeyJDPJGYUMGDWLPZ-UHFFFAOYSA-N
XLogP0.84
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.84
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

3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid
CID 82329991
3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid
CID 122018967
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile
CID 110898500
2-[2-[2-aminoethyl(benzyl)amino]ethoxy]ethanol
CID 61069966
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
azane;3-(dibenzylamino)propanoic acid
CID 162310692
4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile
CID 110909459
3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid
CID 82330132
3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328504
3-[[(4-cyanophenyl)methyl-(2-methoxyethyl)amino]methyl]benzoic acid
CID 122028958
3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid
CID 84758632

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid?
The IUPAC name of 3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid (CID 82329989) is 3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid is N#Cc1ccc(CN(CCOCCO)CCC(=O)O)cc1.
What is the InChIKey of 3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid?
The InChIKey is JDPJGYUMGDWLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c16-11-13-1-3-14(4-2-13)12-17(6-5-15(19)20)7-9-21-10-8-18/h1-4,18H,5-10,12H2,(H,19,20).
What are the key properties of 3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid?
3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid has a molecular weight of 292.34 g/mol, XLogP of 0.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)methyl-[2-(2-hydroxyethoxy)ethyl]amino]propanoic acid is sourced from PubChem (CID 82329989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).