2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone

C16H16N2O — CID 62204619

IUPAC2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
SMILESNc1ccc(CC(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C16H16N2O/c17-15-7-5-12(6-8-15)9-16(19)18-10-13-3-1-2-4-14(13)11-18/h1-8H,9-11,17H2
InChIKeyMMKWHOQOJRXTPN-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.35
Rot. Bonds2

About 2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone

2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone (PubChem CID 62204619) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
PubChem CID62204619
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
SMILESNc1ccc(CC(=O)N2Cc3ccccc3C2)cc1
InChIInChI=1S/C16H16N2O/c17-15-7-5-12(6-8-15)9-16(19)18-10-13-3-1-2-4-14(13)11-18/h1-8H,9-11,17H2
InChIKeyMMKWHOQOJRXTPN-UHFFFAOYSA-N
XLogP2.35
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
1-(1,3-dihydroisoindol-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107028038
2-(2-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62204617
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
2-(4-aminophenoxy)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62205697
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 119444704
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107020839
2-(4-aminophenyl)-1-(4-phenylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826832
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
CID 119444703
2-(4-aminophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride
CID 119700080
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethanone
CID 90895697
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
CID 62404386

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone?
The IUPAC name of 2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone (CID 62204619) is 2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone.
What is the SMILES notation for 2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone?
The canonical SMILES for 2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone is Nc1ccc(CC(=O)N2Cc3ccccc3C2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone?
The InChIKey is MMKWHOQOJRXTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c17-15-7-5-12(6-8-15)9-16(19)18-10-13-3-1-2-4-14(13)11-18/h1-8H,9-11,17H2.
What are the key properties of 2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone?
2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone has a molecular weight of 252.32 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone is sourced from PubChem (CID 62204619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).