4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid

C18H17NO3 — CID 174343021

IUPAC4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid
SMILESNCc1ccc(C/C=C(/C=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H17NO3/c19-11-14-3-1-13(2-4-14)5-6-17(12-20)15-7-9-16(10-8-15)18(21)22/h1-4,6-10,12H,5,11,19H2,(H,21,22)/b17-6-
InChIKeyKKHLXPXWIHLWMK-FMQZQXMHSA-N
MW295.34 g/mol
LogP2.67
Rot. Bonds6

About 4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid

4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid (PubChem CID 174343021) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid
PubChem CID174343021
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid
SMILESNCc1ccc(C/C=C(/C=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H17NO3/c19-11-14-3-1-13(2-4-14)5-6-17(12-20)15-7-9-16(10-8-15)18(21)22/h1-4,6-10,12H,5,11,19H2,(H,21,22)/b17-6-
InChIKeyKKHLXPXWIHLWMK-FMQZQXMHSA-N
XLogP2.67
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(aminomethyl)phenyl]-2-phenylbut-2-enal
CID 174557828
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586
4-(aminomethyl)benzoic acid;[4-(aminomethyl)phenyl]methanol
CID 159984527
(E)-2,4-bis(4-methoxyphenyl)but-2-enal
CID 10493156
4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine
CID 160698628
[4-(aminomethyl)phenyl]methanamine;benzene-1,4-dicarboxamide
CID 68644964
4-(aminomethyl)benzoic acid;4-(aminomethyl)cyclohexane-1-carboxylic acid;methanediol;dihydrochloride
CID 70485202
4-(2-Aminoethyl)-benzoic acid sodium
CID 70590830
4-(aminomethyl)benzenecarbothioic S-acid
CID 86120927
4-(2-aminoethyl)benzoic acid;hydron;chloride
CID 56844303
6-[4-(aminomethyl)phenyl]naphthalene-2-carboxylic acid
CID 86081762
1-[4-(aminomethyl)phenyl]propan-1-one;2,2,2-trifluoroacetic acid
CID 66921022

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid?
The IUPAC name of 4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid (CID 174343021) is 4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid.
What is the SMILES notation for 4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid?
The canonical SMILES for 4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid is NCc1ccc(C/C=C(/C=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid?
The InChIKey is KKHLXPXWIHLWMK-FMQZQXMHSA-N. The full InChI is InChI=1S/C18H17NO3/c19-11-14-3-1-13(2-4-14)5-6-17(12-20)15-7-9-16(10-8-15)18(21)22/h1-4,6-10,12H,5,11,19H2,(H,21,22)/b17-6-.
What are the key properties of 4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid?
4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid is sourced from PubChem (CID 174343021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).