3-[(2-cyanophenyl)methyl-propylamino]propanoic acid

C14H18N2O2 — CID 82327915

IUPAC3-[(2-cyanophenyl)methyl-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)Cc1ccccc1C#N
InChIInChI=1S/C14H18N2O2/c1-2-8-16(9-7-14(17)18)11-13-6-4-3-5-12(13)10-15/h3-6H,2,7-9,11H2,1H3,(H,17,18)
InChIKeyXRQGZWZPBHOGTN-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.24
Rot. Bonds7

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

3-[(2-cyanophenyl)methyl-propylamino]propanoic acid (PubChem CID 82327915) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)methyl-propylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-cyanophenyl)methyl-propylamino]propanoic acid
PubChem CID82327915
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[(2-cyanophenyl)methyl-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)Cc1ccccc1C#N
InChIInChI=1S/C14H18N2O2/c1-2-8-16(9-7-14(17)18)11-13-6-4-3-5-12(13)10-15/h3-6H,2,7-9,11H2,1H3,(H,17,18)
InChIKeyXRQGZWZPBHOGTN-UHFFFAOYSA-N
XLogP2.24
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid
CID 82327931
3-[(2-cyanophenyl)methyl-(2-methoxyethyl)amino]propanoic acid
CID 82327928
3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid
CID 82327918
2-[(2-cyanophenyl)methyl-propylamino]-N-methylacetamide
CID 54978738
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
2-[[bis[(2-cyanophenyl)methyl]amino]methyl]benzonitrile
CID 123672442
3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61011180
3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327942
2-[[bis(2-methoxyethyl)amino]methyl]benzonitrile
CID 39161264
2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile
CID 115582111
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate
CID 103912107

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)methyl-propylamino]propanoic acid?
The IUPAC name of 3-[(2-cyanophenyl)methyl-propylamino]propanoic acid (CID 82327915) is 3-[(2-cyanophenyl)methyl-propylamino]propanoic acid.
What is the SMILES notation for 3-[(2-cyanophenyl)methyl-propylamino]propanoic acid?
The canonical SMILES for 3-[(2-cyanophenyl)methyl-propylamino]propanoic acid is CCCN(CCC(=O)O)Cc1ccccc1C#N.
What is the InChIKey of 3-[(2-cyanophenyl)methyl-propylamino]propanoic acid?
The InChIKey is XRQGZWZPBHOGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-8-16(9-7-14(17)18)11-13-6-4-3-5-12(13)10-15/h3-6H,2,7-9,11H2,1H3,(H,17,18).
What are the key properties of 3-[(2-cyanophenyl)methyl-propylamino]propanoic acid?
3-[(2-cyanophenyl)methyl-propylamino]propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)methyl-propylamino]propanoic acid is sourced from PubChem (CID 82327915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).