(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid

C12H15NO2 — CID 58866210

IUPAC(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
SMILESCC(C)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H15NO2/c1-9(2)13-11-6-3-10(4-7-11)5-8-12(14)15/h3-9,13H,1-2H3,(H,14,15)/b8-5+
InChIKeyCNJZNLCXXJHARC-VMPITWQZSA-N
MW205.26 g/mol
LogP2.60
Rot. Bonds4

About (E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid

(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid (PubChem CID 58866210) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
PubChem CID58866210
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
SMILESCC(C)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H15NO2/c1-9(2)13-11-6-3-10(4-7-11)5-8-12(14)15/h3-9,13H,1-2H3,(H,14,15)/b8-5+
InChIKeyCNJZNLCXXJHARC-VMPITWQZSA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic 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

3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid
CID 70107822
(E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid
CID 115342286
(E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid
CID 104903835
iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid
CID 87966578
(E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid
CID 109375013
(E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid
CID 70367764
(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid
CID 43654552
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 76903971

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid (CID 58866210) is (E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid is CC(C)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid?
The InChIKey is CNJZNLCXXJHARC-VMPITWQZSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(2)13-11-6-3-10(4-7-11)5-8-12(14)15/h3-9,13H,1-2H3,(H,14,15)/b8-5+.
What are the key properties of (E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid?
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 58866210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).