(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid

C13H15NO2 — CID 43265191

IUPAC(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCN(c1ccccc1/C=C/C(=O)O)C1CC1
InChIInChI=1S/C13H15NO2/c1-14(11-7-8-11)12-5-3-2-4-10(12)6-9-13(15)16/h2-6,9,11H,7-8H2,1H3,(H,15,16)/b9-6+
InChIKeyKKSNOJWRQYOWTR-RMKNXTFCSA-N
MW217.27 g/mol
LogP2.38
Rot. Bonds4

About (E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid

(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid (PubChem CID 43265191) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
PubChem CID43265191
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCN(c1ccccc1/C=C/C(=O)O)C1CC1
InChIInChI=1S/C13H15NO2/c1-14(11-7-8-11)12-5-3-2-4-10(12)6-9-13(15)16/h2-6,9,11H,7-8H2,1H3,(H,15,16)/b9-6+
InChIKeyKKSNOJWRQYOWTR-RMKNXTFCSA-N
XLogP2.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid (CID 43265191) is (E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid is CN(c1ccccc1/C=C/C(=O)O)C1CC1.
What is the InChIKey of (E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is KKSNOJWRQYOWTR-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H15NO2/c1-14(11-7-8-11)12-5-3-2-4-10(12)6-9-13(15)16/h2-6,9,11H,7-8H2,1H3,(H,15,16)/b9-6+.
What are the key properties of (E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 43265191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).