2-[1-(4-cyanophenyl)ethylamino]pentanoic acid

C14H18N2O2 — CID 65055571

IUPAC2-[1-(4-cyanophenyl)ethylamino]pentanoic acid
SMILESCCCC(NC(C)c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C14H18N2O2/c1-3-4-13(14(17)18)16-10(2)12-7-5-11(9-15)6-8-12/h5-8,10,13,16H,3-4H2,1-2H3,(H,17,18)
InChIKeyMXBVZOVTMJMRRI-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.46
Rot. Bonds6

About 2-[1-(4-cyanophenyl)ethylamino]pentanoic acid

2-[1-(4-cyanophenyl)ethylamino]pentanoic acid (PubChem CID 65055571) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)ethylamino]pentanoic acid.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)ethylamino]pentanoic acid
PubChem CID65055571
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[1-(4-cyanophenyl)ethylamino]pentanoic acid
SMILESCCCC(NC(C)c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C14H18N2O2/c1-3-4-13(14(17)18)16-10(2)12-7-5-11(9-15)6-8-12/h5-8,10,13,16H,3-4H2,1-2H3,(H,17,18)
InChIKeyMXBVZOVTMJMRRI-UHFFFAOYSA-N
XLogP2.46
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843
2-(1-pyridin-4-ylethylamino)pentanoic acid
CID 65055511
methyl 2-[1-(4-cyanophenyl)ethylamino]-4-methylpentanoate
CID 43689035
2-[1-(4-chlorophenyl)ethylamino]hexanoic acid
CID 103244944
(2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
CID 107566902
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pentanoic acid
CID 83041436
2-[[(1S)-1-(3-bromophenyl)ethyl]amino]pentanoic acid
CID 83041861
4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
CID 65310365
4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile
CID 115900826
methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
CID 43723691
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanophenyl)ethylamino]pentanoic acid?
The IUPAC name of 2-[1-(4-cyanophenyl)ethylamino]pentanoic acid (CID 65055571) is 2-[1-(4-cyanophenyl)ethylamino]pentanoic acid.
What is the SMILES notation for 2-[1-(4-cyanophenyl)ethylamino]pentanoic acid?
The canonical SMILES for 2-[1-(4-cyanophenyl)ethylamino]pentanoic acid is CCCC(NC(C)c1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-[1-(4-cyanophenyl)ethylamino]pentanoic acid?
The InChIKey is MXBVZOVTMJMRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-4-13(14(17)18)16-10(2)12-7-5-11(9-15)6-8-12/h5-8,10,13,16H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(4-cyanophenyl)ethylamino]pentanoic acid?
2-[1-(4-cyanophenyl)ethylamino]pentanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanophenyl)ethylamino]pentanoic acid is sourced from PubChem (CID 65055571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).