1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone

C17H18N2O — CID 117006160

IUPAC1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone
SMILESCNc1cccc2c1CN(c1cccc(C(C)=O)c1)C2
InChIInChI=1S/C17H18N2O/c1-12(20)13-5-3-7-15(9-13)19-10-14-6-4-8-17(18-2)16(14)11-19/h3-9,18H,10-11H2,1-2H3
InChIKeyALBQOVSOPOYSEZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.45
Rot. Bonds3

About 1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone

1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone (PubChem CID 117006160) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone
PubChem CID117006160
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone
SMILESCNc1cccc2c1CN(c1cccc(C(C)=O)c1)C2
InChIInChI=1S/C17H18N2O/c1-12(20)13-5-3-7-15(9-13)19-10-14-6-4-8-17(18-2)16(14)11-19/h3-9,18H,10-11H2,1-2H3
InChIKeyALBQOVSOPOYSEZ-UHFFFAOYSA-N
XLogP3.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone
CID 117006161
N-methyl-2-(3-methylphenyl)-1,3-dihydroisoindol-4-amine
CID 117006133
2-(4-fluorophenyl)-N-methyl-1,3-dihydroisoindol-4-amine
CID 117006148
3-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 937745
1-[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84785308
1-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84793807
2-(2-fluorophenyl)-N-methyl-1,3-dihydroisoindol-4-amine
CID 117006147
2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine
CID 117006165
1-[3-(3-propan-2-ylazetidin-1-yl)phenyl]ethanone
CID 79671280
1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 76702888
1-[3-[2-(methylamino)phenyl]phenyl]ethanone
CID 59454304
1-[3-(3-fluoropyrrolidin-1-yl)phenyl]ethanone
CID 115025139

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone (CID 117006160) is 1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone is CNc1cccc2c1CN(c1cccc(C(C)=O)c1)C2.
What is the InChIKey of 1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone?
The InChIKey is ALBQOVSOPOYSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12(20)13-5-3-7-15(9-13)19-10-14-6-4-8-17(18-2)16(14)11-19/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone?
1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone has a molecular weight of 266.34 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone is sourced from PubChem (CID 117006160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).