(E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid

C12H13NO2 — CID 169464031

IUPAC(E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid
SMILESNCC=Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H13NO2/c13-9-1-2-10-3-5-11(6-4-10)7-8-12(14)15/h1-8H,9,13H2,(H,14,15)/b2-1?,8-7+
InChIKeyLTZRFZQGFPXRLM-HLCPJXIKSA-N
MW203.24 g/mol
LogP1.76
Rot. Bonds4

About (E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid

(E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid (PubChem CID 169464031) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid
PubChem CID169464031
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid
SMILESNCC=Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C12H13NO2/c13-9-1-2-10-3-5-11(6-4-10)7-8-12(14)15/h1-8H,9,13H2,(H,14,15)/b2-1?,8-7+
InChIKeyLTZRFZQGFPXRLM-HLCPJXIKSA-N
XLogP1.76
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid
CID 170487446
(E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid
CID 169455690
3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 68848924
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
(E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid
CID 170497968
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
(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
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
azanium 4-[(E)-2-carboxyethenyl]phenolate
CID 54720228
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid (CID 169464031) is (E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid is NCC=Cc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid?
The InChIKey is LTZRFZQGFPXRLM-HLCPJXIKSA-N. The full InChI is InChI=1S/C12H13NO2/c13-9-1-2-10-3-5-11(6-4-10)7-8-12(14)15/h1-8H,9,13H2,(H,14,15)/b2-1?,8-7+.
What are the key properties of (E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid has a molecular weight of 203.24 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 169464031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).