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

C14H18N2O3 — CID 82327918

IUPAC3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid
SMILESCC(O)CN(CCC(=O)O)Cc1ccccc1C#N
InChIInChI=1S/C14H18N2O3/c1-11(17)9-16(7-6-14(18)19)10-13-5-3-2-4-12(13)8-15/h2-5,11,17H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyPCOVHCIXYQTXLP-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.22
Rot. Bonds7

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

3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid (PubChem CID 82327918) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid
PubChem CID82327918
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid
SMILESCC(O)CN(CCC(=O)O)Cc1ccccc1C#N
InChIInChI=1S/C14H18N2O3/c1-11(17)9-16(7-6-14(18)19)10-13-5-3-2-4-12(13)8-15/h2-5,11,17H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyPCOVHCIXYQTXLP-UHFFFAOYSA-N
XLogP1.22
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-methoxyethyl)amino]propanoic acid
CID 82327928
3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327942
2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile
CID 71988951
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid
CID 60830012
2-[[bis[(2-cyanophenyl)methyl]amino]methyl]benzonitrile
CID 123672442
2-[(2-cyanophenyl)methyl-propylamino]-N-methylacetamide
CID 54978738
3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327787
4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118788
3-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]propanoic acid
CID 119911747

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid?
The IUPAC name of 3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid (CID 82327918) is 3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid is CC(O)CN(CCC(=O)O)Cc1ccccc1C#N.
What is the InChIKey of 3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid?
The InChIKey is PCOVHCIXYQTXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-11(17)9-16(7-6-14(18)19)10-13-5-3-2-4-12(13)8-15/h2-5,11,17H,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid?
3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid is sourced from PubChem (CID 82327918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).