3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid

C16H22N2O3 — CID 65265092

IUPAC3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NCCOc1ccc(C#N)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-15(2,14(19)20)16(3,4)18-9-10-21-13-7-5-12(11-17)6-8-13/h5-8,18H,9-10H2,1-4H3,(H,19,20)
InChIKeyQKPRZMDRERDQIJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.42
Rot. Bonds7

About 3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid

3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 65265092) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid
PubChem CID65265092
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NCCOc1ccc(C#N)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-15(2,14(19)20)16(3,4)18-9-10-21-13-7-5-12(11-17)6-8-13/h5-8,18H,9-10H2,1-4H3,(H,19,20)
InChIKeyQKPRZMDRERDQIJ-UHFFFAOYSA-N
XLogP2.42
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic 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

4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545
3-[tert-butyl-[2-(4-cyanophenoxy)ethyl]amino]propanoic acid
CID 60833201
1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea
CID 112972931
4-(2-anilinoethoxy)benzonitrile
CID 134030846
3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 102669016
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate
CID 55433295
3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
CID 81369712
ethane;4-(3-oxobutoxy)benzonitrile
CID 91075303
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
(2S)-2-[2-(4-cyanophenoxy)ethoxy]propanoic acid
CID 104875948
6-(4-cyanophenoxy)hexanoic acid
CID 22388922

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid (CID 65265092) is 3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NCCOc1ccc(C#N)cc1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is QKPRZMDRERDQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-15(2,14(19)20)16(3,4)18-9-10-21-13-7-5-12(11-17)6-8-13/h5-8,18H,9-10H2,1-4H3,(H,19,20).
What are the key properties of 3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid?
3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65265092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).