(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid

C14H16N2O2 — CID 170873134

IUPAC(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(N(C)CCC#N)cc1)C(=O)O
InChIInChI=1S/C14H16N2O2/c1-11(14(17)18)10-12-4-6-13(7-5-12)16(2)9-3-8-15/h4-7,10H,3,9H2,1-2H3,(H,17,18)/b11-10+
InChIKeyAGRABWGOMGHYLX-ZHACJKMWSA-N
MW244.29 g/mol
LogP2.52
Rot. Bonds5

About (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid (PubChem CID 170873134) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
PubChem CID170873134
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1ccc(N(C)CCC#N)cc1)C(=O)O
InChIInChI=1S/C14H16N2O2/c1-11(14(17)18)10-12-4-6-13(7-5-12)16(2)9-3-8-15/h4-7,10H,3,9H2,1-2H3,(H,17,18)/b11-10+
InChIKeyAGRABWGOMGHYLX-ZHACJKMWSA-N
XLogP2.52
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873192
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoic acid
CID 55255959
methyl 4-[2-cyanoethyl(methyl)amino]benzoate
CID 117029429
N'-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 9043309
tert-butyl N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enyl]carbamate
CID 169468745
N-[(Z)-[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-(dimethylamino)benzamide
CID 6265781
(E)-3-[4-[bis(2-acetyloxyethyl)amino]phenyl]-2-methylprop-2-enoic acid
CID 170873135
(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9342266
(2E)-2-[[4-[2-aminooxyethyl(methyl)amino]phenyl]methylidene]-3-oxobutanenitrile
CID 159021108
3-[4-(hydroxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 67022405
N-[3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2,3-dihydroxypropyl]acetamide
CID 170831332

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid (CID 170873134) is (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1ccc(N(C)CCC#N)cc1)C(=O)O.
What is the InChIKey of (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is AGRABWGOMGHYLX-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-11(14(17)18)10-12-4-6-13(7-5-12)16(2)9-3-8-15/h4-7,10H,3,9H2,1-2H3,(H,17,18)/b11-10+.
What are the key properties of (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).