4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid

C17H16N2O3 — CID 175323224

IUPAC4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid
SMILESNCc1ccccc1C=CC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16N2O3/c18-11-14-4-2-1-3-12(14)7-10-16(20)19-15-8-5-13(6-9-15)17(21)22/h1-10H,11,18H2,(H,19,20)(H,21,22)
InChIKeyNZVJUUQBDOPOAU-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.50
Rot. Bonds5

About 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid

4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid (PubChem CID 175323224) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid
PubChem CID175323224
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid
SMILESNCc1ccccc1C=CC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H16N2O3/c18-11-14-4-2-1-3-12(14)7-10-16(20)19-15-8-5-13(6-9-15)17(21)22/h1-10H,11,18H2,(H,19,20)(H,21,22)
InChIKeyNZVJUUQBDOPOAU-UHFFFAOYSA-N
XLogP2.50
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzamide
CID 174925024
4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 45426859
3-[2-(aminomethyl)phenyl]-1-phenylprop-2-en-1-one
CID 174792715
4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 45426606
N-[2-[2-(aminomethyl)phenyl]ethenyl]benzamide
CID 174871925
4-(3-anilino-3-oxoprop-1-enyl)benzamide
CID 77047630
ethyl 4-[3-(2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 887040
methyl 4-[3-(2-bromophenyl)prop-2-enoylamino]benzoate
CID 78777184
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4278286
(E)-N-(4-hydroxyphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 102534918
N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide
CID 17201182

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid?
The IUPAC name of 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid (CID 175323224) is 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid?
The canonical SMILES for 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid is NCc1ccccc1C=CC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid?
The InChIKey is NZVJUUQBDOPOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c18-11-14-4-2-1-3-12(14)7-10-16(20)19-15-8-5-13(6-9-15)17(21)22/h1-10H,11,18H2,(H,19,20)(H,21,22).
What are the key properties of 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid?
4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid has a molecular weight of 296.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(aminomethyl)phenyl]prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 175323224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).