3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid

C16H20N2O2 — CID 76917421

IUPAC3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid
SMILESCC(C)CN(CCC#N)c1ccccc1C=CC(=O)O
InChIInChI=1S/C16H20N2O2/c1-13(2)12-18(11-5-10-17)15-7-4-3-6-14(15)8-9-16(19)20/h3-4,6-9,13H,5,11-12H2,1-2H3,(H,19,20)
InChIKeyBEKZNDHYWFEIMC-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.16
Rot. Bonds7

About 3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid

3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid (PubChem CID 76917421) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid
PubChem CID76917421
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid
SMILESCC(C)CN(CCC#N)c1ccccc1C=CC(=O)O
InChIInChI=1S/C16H20N2O2/c1-13(2)12-18(11-5-10-17)15-7-4-3-6-14(15)8-9-16(19)20/h3-4,6-9,13H,5,11-12H2,1-2H3,(H,19,20)
InChIKeyBEKZNDHYWFEIMC-UHFFFAOYSA-N
XLogP3.16
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76912664
(E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid
CID 54988726
(E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633403
3-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909271
3-[2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918041
3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid
CID 76999947
3-[N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661505
(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid
CID 114858224
3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile
CID 103958768
(E)-3-[4-chloro-2-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858060
(E)-3-[2-[2-methoxyethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
CID 82960967
(E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid
CID 54988857

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid (CID 76917421) is 3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid is CC(C)CN(CCC#N)c1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is BEKZNDHYWFEIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-13(2)12-18(11-5-10-17)15-7-4-3-6-14(15)8-9-16(19)20/h3-4,6-9,13H,5,11-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid?
3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 272.35 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76917421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).