(E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one

C17H16N2O — CID 115343940

IUPAC(E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one
SMILESNc1cccc(/C=C/C(=O)N2Cc3ccccc3C2)c1
InChIInChI=1S/C17H16N2O/c18-16-7-3-4-13(10-16)8-9-17(20)19-11-14-5-1-2-6-15(14)12-19/h1-10H,11-12,18H2/b9-8+
InChIKeyHTTYNCZNYZPZQC-CMDGGOBGSA-N
MW264.33 g/mol
LogP2.82
Rot. Bonds2

About (E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one

(E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one (PubChem CID 115343940) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one
PubChem CID115343940
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name(E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one
SMILESNc1cccc(/C=C/C(=O)N2Cc3ccccc3C2)c1
InChIInChI=1S/C17H16N2O/c18-16-7-3-4-13(10-16)8-9-17(20)19-11-14-5-1-2-6-15(14)12-19/h1-10H,11-12,18H2/b9-8+
InChIKeyHTTYNCZNYZPZQC-CMDGGOBGSA-N
XLogP2.82
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 115342869
(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 115342717
(E)-3-(3-aminophenyl)-1-(4-ethylpiperidin-1-yl)prop-2-en-1-one
CID 115343373
3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4657044
(E)-3-(3-aminophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 39360436
2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 115343530
(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 103495437
1-(3-aminophenyl)penta-1,4-dien-3-one
CID 175255088
(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 115342682
(E)-3-(3-aminophenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 115342969
2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 115344589
(E)-3-(3-aminophenyl)-1-(2-methylmorpholin-4-yl)prop-2-en-1-one
CID 113290787

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one (CID 115343940) is (E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one is Nc1cccc(/C=C/C(=O)N2Cc3ccccc3C2)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one?
The InChIKey is HTTYNCZNYZPZQC-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H16N2O/c18-16-7-3-4-13(10-16)8-9-17(20)19-11-14-5-1-2-6-15(14)12-19/h1-10H,11-12,18H2/b9-8+.
What are the key properties of (E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one?
(E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one has a molecular weight of 264.33 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 115343940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).