3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid

C15H20N2O3 — CID 60838663

IUPAC3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCOc1ccc(C#N)cc1)CCC(=O)O
InChIInChI=1S/C15H20N2O3/c1-12(2)17(8-7-15(18)19)9-10-20-14-5-3-13(11-16)4-6-14/h3-6,12H,7-10H2,1-2H3,(H,18,19)
InChIKeyVSISGUVGRBQGQZ-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.12
Rot. Bonds8

About 3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid

3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid (PubChem CID 60838663) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid
PubChem CID60838663
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCOc1ccc(C#N)cc1)CCC(=O)O
InChIInChI=1S/C15H20N2O3/c1-12(2)17(8-7-15(18)19)9-10-20-14-5-3-13(11-16)4-6-14/h3-6,12H,7-10H2,1-2H3,(H,18,19)
InChIKeyVSISGUVGRBQGQZ-UHFFFAOYSA-N
XLogP2.12
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid
CID 60833201
4-[2-(4-fluorophenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833954
4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833789
4-[2-phenoxyethyl(propan-2-yl)amino]butanoic acid
CID 55027827
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
4-[3-[2-[3-(4-cyanophenoxy)propyl-propan-2-ylamino]ethylamino]propoxy]benzonitrile
CID 142802588
(2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid
CID 104875948
3-[2-(4-cyanophenoxy)ethylsulfanyl]propanoic acid
CID 43238038
4-[1-hydroxy-2-[2-methoxyethyl(propan-2-yl)amino]ethyl]benzonitrile
CID 82951565
2-(4-cyanophenoxy)-N-methyl-N-(2-phenoxyethyl)propanamide
CID 51156822
4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile
CID 113339720

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid (CID 60838663) is 3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid is CC(C)N(CCOc1ccc(C#N)cc1)CCC(=O)O.
What is the InChIKey of 3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid?
The InChIKey is VSISGUVGRBQGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-12(2)17(8-7-15(18)19)9-10-20-14-5-3-13(11-16)4-6-14/h3-6,12H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid?
3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanophenoxy)ethyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60838663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).