1-(1,3-dihydroisoindol-2-yl)ethanone;3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine;1-methyl-4-phenylbenzene

C34H45N3O — CID 170605949

IUPAC1-(1,3-dihydroisoindol-2-yl)ethanone;3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine;1-methyl-4-phenylbenzene
SMILESCC(=O)N1Cc2ccccc2C1.CC1CC2CC(C)(N)CC(N)(C1)C2.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C11H22N2.C10H11NO/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-8-3-9-5-10(2,12)7-11(13,4-8)6-9;1-8(12)11-6-9-4-2-3-5-10(9)7-11/h2-10H,1H3;8-9H,3-7,12-13H2,1-2H3;2-5H,6-7H2,1H3
InChIKeyAMZLBRCHNHUOIN-UHFFFAOYSA-N
MW511.75 g/mol
LogP6.84
Rot. Bonds1

About 1-(1,3-dihydroisoindol-2-yl)ethanone;3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine;1-methyl-4-phenylbenzene

1-(1,3-dihydroisoindol-2-yl)ethanone;3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine;1-methyl-4-phenylbenzene (PubChem CID 170605949) has the molecular formula C34H45N3O and a molecular weight of 511.75 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)ethanone;3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine;1-methyl-4-phenylbenzene.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)ethanone;3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine;1-methyl-4-phenylbenzene
PubChem CID170605949
Molecular FormulaC34H45N3O
Molecular Weight511.75 g/mol
Exact Mass511.36
IUPAC Name1-(1,3-dihydroisoindol-2-yl)ethanone;3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine;1-methyl-4-phenylbenzene
SMILESCC(=O)N1Cc2ccccc2C1.CC1CC2CC(C)(N)CC(N)(C1)C2.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C13H12.C11H22N2.C10H11NO/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-8-3-9-5-10(2,12)7-11(13,4-8)6-9;1-8(12)11-6-9-4-2-3-5-10(9)7-11/h2-10H,1H3;8-9H,3-7,12-13H2,1-2H3;2-5H,6-7H2,1H3
InChIKeyAMZLBRCHNHUOIN-UHFFFAOYSA-N
XLogP6.84
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.75
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl] N-benzhydrylcarbamate
CID 170606019
1-adamantyl(1,3-dihydroisoindol-2-yl)methanone
CID 71559523
[(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate
CID 88764230
1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96749190
(1-amino-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) [4-(methoxyamino)phenyl] carbonate
CID 174306600
cis-(1S,2R)-2-(1,3-dihydroisoindole-2-carbonyl)cyclopropane-1-carboxylic acid
CID 94373189
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 121153399
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120666503
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
[1-(aminomethyl)-4-methylcyclohexyl]-(1,3-dihydroisoindol-2-yl)methanone
CID 115442062
ethane;1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 143511825
2-(2-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)ethanone
CID 62204617

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-yl)ethanone;3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine;1-methyl-4-phenylbenzene?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)ethanone;3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine;1-methyl-4-phenylbenzene (CID 170605949) is 1-(1,3-dihydroisoindol-2-yl)ethanone;3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine;1-methyl-4-phenylbenzene.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)ethanone;3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine;1-methyl-4-phenylbenzene?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)ethanone;3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine;1-methyl-4-phenylbenzene is CC(=O)N1Cc2ccccc2C1.CC1CC2CC(C)(N)CC(N)(C1)C2.Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)ethanone;3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine;1-methyl-4-phenylbenzene?
The InChIKey is AMZLBRCHNHUOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C11H22N2.C10H11NO/c1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-8-3-9-5-10(2,12)7-11(13,4-8)6-9;1-8(12)11-6-9-4-2-3-5-10(9)7-11/h2-10H,1H3;8-9H,3-7,12-13H2,1-2H3;2-5H,6-7H2,1H3.
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)ethanone;3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine;1-methyl-4-phenylbenzene?
1-(1,3-dihydroisoindol-2-yl)ethanone;3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine;1-methyl-4-phenylbenzene has a molecular weight of 511.75 g/mol, XLogP of 6.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)ethanone;3,7-dimethylbicyclo[3.3.1]nonane-1,3-diamine;1-methyl-4-phenylbenzene is sourced from PubChem (CID 170605949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).