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

C13H15NO2 — CID 170487446

IUPAC(E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid
SMILESNCCC=Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H15NO2/c14-10-2-1-3-11-4-6-12(7-5-11)8-9-13(15)16/h1,3-9H,2,10,14H2,(H,15,16)/b3-1?,9-8+
InChIKeyRDARHMUIXUMRGF-KHFVNZOCSA-N
MW217.27 g/mol
LogP2.15
Rot. Bonds5

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

(E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid (PubChem CID 170487446) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid
PubChem CID170487446
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid
SMILESNCCC=Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H15NO2/c14-10-2-1-3-11-4-6-12(7-5-11)8-9-13(15)16/h1,3-9H,2,10,14H2,(H,15,16)/b3-1?,9-8+
InChIKeyRDARHMUIXUMRGF-KHFVNZOCSA-N
XLogP2.15
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.15
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-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169464031
(E)-3-[4-(4-bromobut-1-enyl)phenyl]prop-2-enoic acid
CID 170497968
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
(E)-3-[4-(3-sulfanylprop-1-enyl)phenyl]prop-2-enoic acid
CID 169455690
4-(4-aminobut-1-enyl)benzaldehyde
CID 170486569
3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 68848924
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid
CID 175282584
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
[4-[(E)-2-carboxyethenyl]phenyl]azanium chloride
CID 43835040
4-(4-fluorophenyl)but-3-en-1-amine
CID 56986139
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid (CID 170487446) is (E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid is NCCC=Cc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid?
The InChIKey is RDARHMUIXUMRGF-KHFVNZOCSA-N. The full InChI is InChI=1S/C13H15NO2/c14-10-2-1-3-11-4-6-12(7-5-11)8-9-13(15)16/h1,3-9H,2,10,14H2,(H,15,16)/b3-1?,9-8+.
What are the key properties of (E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170487446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).