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

C17H18N2O — CID 117006161

IUPAC1-[4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone
SMILESCNc1cccc2c1CN(c1ccc(C(C)=O)cc1)C2
InChIInChI=1S/C17H18N2O/c1-12(20)13-6-8-15(9-7-13)19-10-14-4-3-5-17(18-2)16(14)11-19/h3-9,18H,10-11H2,1-2H3
InChIKeyDIIDROGTNFHGKM-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.45
Rot. Bonds3

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

1-[4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone (PubChem CID 117006161) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone
PubChem CID117006161
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name1-[4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone
SMILESCNc1cccc2c1CN(c1ccc(C(C)=O)cc1)C2
InChIInChI=1S/C17H18N2O/c1-12(20)13-6-8-15(9-7-13)19-10-14-4-3-5-17(18-2)16(14)11-19/h3-9,18H,10-11H2,1-2H3
InChIKeyDIIDROGTNFHGKM-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-[3-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone
CID 117006160
2-(4-fluorophenyl)-N-methyl-1,3-dihydroisoindol-4-amine
CID 117006148
N-methyl-2-(3-methylphenyl)-1,3-dihydroisoindol-4-amine
CID 117006133
2-(2-fluorophenyl)-N-methyl-1,3-dihydroisoindol-4-amine
CID 117006147
5-methyl-4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]-1H-pyridazin-6-one
CID 148776849
2-tert-butyl-N-methyl-1,3-dihydroisoindol-4-amine
CID 117006127
4-(4-acetylphenyl)-N-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113114215
2-(2-bromo-4-methylphenyl)-N-methyl-1,3-dihydroisoindol-4-amine
CID 117006165
2-(2-ethoxyphenyl)-N-methyl-1,3-dihydroisoindol-4-amine
CID 117006157
1-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84785307
4-(4-acetylphenyl)-N-(2-cyanophenyl)piperazine-1-carboxamide
CID 113114212
N-[2-(5-acetyl-2-cyanophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide
CID 133456920

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone (CID 117006161) is 1-[4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone is CNc1cccc2c1CN(c1ccc(C(C)=O)cc1)C2.
What is the InChIKey of 1-[4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone?
The InChIKey is DIIDROGTNFHGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12(20)13-6-8-15(9-7-13)19-10-14-4-3-5-17(18-2)16(14)11-19/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 1-[4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone?
1-[4-[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-[4-[4-(methylamino)-1,3-dihydroisoindol-2-yl]phenyl]ethanone is sourced from PubChem (CID 117006161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).