3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid

C14H18N2O3 — CID 82327928

IUPAC3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid
SMILESCOCCN(CCC(=O)O)Cc1ccccc1C#N
InChIInChI=1S/C14H18N2O3/c1-19-9-8-16(7-6-14(17)18)11-13-5-3-2-4-12(13)10-15/h2-5H,6-9,11H2,1H3,(H,17,18)
InChIKeyUPKNSUZAGNCUKW-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.48
Rot. Bonds8

About 3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid

3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid (PubChem CID 82327928) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid
PubChem CID82327928
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid
SMILESCOCCN(CCC(=O)O)Cc1ccccc1C#N
InChIInChI=1S/C14H18N2O3/c1-19-9-8-16(7-6-14(17)18)11-13-5-3-2-4-12(13)10-15/h2-5H,6-9,11H2,1H3,(H,17,18)
InChIKeyUPKNSUZAGNCUKW-UHFFFAOYSA-N
XLogP1.48
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[bis(2-methoxyethyl)amino]methyl]benzonitrile
CID 39161264
3-[(2-cyanophenyl)methyl-propylamino]propanoic acid
CID 82327915
4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid
CID 82327931
3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid
CID 82327918
methyl 2-[[bis(2-methoxyethyl)amino]methyl]benzoate
CID 82969793
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
2-[[bis[(2-cyanophenyl)methyl]amino]methyl]benzonitrile
CID 123672442
2-[(2-cyanophenyl)methyl-propylamino]-N-methylacetamide
CID 54978738
methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate
CID 103912107
2-[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39366056
methyl 3-[[3-(aminomethyl)-2-fluorophenyl]methyl-(2-methoxyethyl)amino]propanoate
CID 107113550
3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61011180

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid?
The IUPAC name of 3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid (CID 82327928) is 3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid is COCCN(CCC(=O)O)Cc1ccccc1C#N.
What is the InChIKey of 3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid?
The InChIKey is UPKNSUZAGNCUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-19-9-8-16(7-6-14(17)18)11-13-5-3-2-4-12(13)10-15/h2-5H,6-9,11H2,1H3,(H,17,18).
What are the key properties of 3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid?
3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid is sourced from PubChem (CID 82327928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).