(E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid

C15H18N2O2 — CID 54988726

IUPAC(E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid
SMILESCCN(CC(C)C#N)c1ccccc1/C=C/C(=O)O
InChIInChI=1S/C15H18N2O2/c1-3-17(11-12(2)10-16)14-7-5-4-6-13(14)8-9-15(18)19/h4-9,12H,3,11H2,1-2H3,(H,18,19)/b9-8+
InChIKeyKCGHWIKWXNXCAH-CMDGGOBGSA-N
MW258.32 g/mol
LogP2.77
Rot. Bonds6

About (E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid

(E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 54988726) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid
PubChem CID54988726
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid
SMILESCCN(CC(C)C#N)c1ccccc1/C=C/C(=O)O
InChIInChI=1S/C15H18N2O2/c1-3-17(11-12(2)10-16)14-7-5-4-6-13(14)8-9-15(18)19/h4-9,12H,3,11H2,1-2H3,(H,18,19)/b9-8+
InChIKeyKCGHWIKWXNXCAH-CMDGGOBGSA-N
XLogP2.77
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.77
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-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid
CID 76999947
3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76917421
(E)-3-[2-[2-cyanopropyl(ethyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 113388417
3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76912664
3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996747
3-[N-ethyl-2-[1-(methylamino)ethyl]anilino]-2-methylpropanenitrile
CID 54988672
3-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909271
(E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid
CID 54988857
5-amino-2-[2-cyanopropyl(ethyl)amino]benzoic acid
CID 54988290
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile
CID 115995032
(E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54992370

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid (CID 54988726) is (E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid is CCN(CC(C)C#N)c1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is KCGHWIKWXNXCAH-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-17(11-12(2)10-16)14-7-5-4-6-13(14)8-9-15(18)19/h4-9,12H,3,11H2,1-2H3,(H,18,19)/b9-8+.
What are the key properties of (E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 258.32 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-cyanopropyl(ethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54988726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).