3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid

C16H22N2O3 — CID 60833201

IUPAC3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid
SMILESCC(C)(C)N(CCOc1ccc(C#N)cc1)CCC(=O)O
InChIInChI=1S/C16H22N2O3/c1-16(2,3)18(9-8-15(19)20)10-11-21-14-6-4-13(12-17)5-7-14/h4-7H,8-11H2,1-3H3,(H,19,20)
InChIKeyPUXQEASSEJYPHW-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.51
Rot. Bonds7

About 3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid

3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid (PubChem CID 60833201) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid
PubChem CID60833201
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid
SMILESCC(C)(C)N(CCOc1ccc(C#N)cc1)CCC(=O)O
InChIInChI=1S/C16H22N2O3/c1-16(2,3)18(9-8-15(19)20)10-11-21-14-6-4-13(12-17)5-7-14/h4-7H,8-11H2,1-3H3,(H,19,20)
InChIKeyPUXQEASSEJYPHW-UHFFFAOYSA-N
XLogP2.51
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

SC 57461
CID 9820433
N-[3-(4-Benzylphenoxy)propyl]-N-Methyl-Beta-Alanine
CID 9820434
4-[2-(Dimethylamino)ethoxy]benzonitrile
CID 546912
4-[1-(1-Hydroxypropan-2-yl)piperidin-4-yl]oxybenzonitrile
CID 11219164
2-[[(2S)-1-cyano-3-(4-phenylmethoxyphenyl)propan-2-yl]-methylamino]acetic acid
CID 117939818
2-[[(2R)-1-[4-[(4-cyanophenyl)methoxy]phenyl]propan-2-yl]-methylamino]acetic acid
CID 117939792
2-[[(2R)-1-[4-[(2-cyanophenyl)methoxy]phenyl]propan-2-yl]-methylamino]acetic acid
CID 117939804
2-[[(2R)-1-[4-[(3-cyanophenyl)methoxy]phenyl]propan-2-yl]-methylamino]acetic acid
CID 117939810
Cinnamic acid, 4-ethoxy-, 2-(diethylamino)ethyl ester
CID 6435365
4-[2-[Cyclopropylmethyl(methyl)amino]ethoxy]benzonitrile
CID 53521906
3-[Methyl-[2-(4-methylphenoxy)ethyl]amino]oxolan-2-one
CID 53526124
N-methyl-1,5-bis(4-cyanophenoxy)-3-aza-pentane
CID 45028719

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid (CID 60833201) is 3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid is CC(C)(C)N(CCOc1ccc(C#N)cc1)CCC(=O)O.
What is the InChIKey of 3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid?
The InChIKey is PUXQEASSEJYPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)18(9-8-15(19)20)10-11-21-14-6-4-13(12-17)5-7-14/h4-7H,8-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid?
3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid is sourced from PubChem (CID 60833201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).