3,3-dimethyl-1-(oxan-4-yl)-4H-isoquinoline

C16H21NO — CID 141049933

IUPAC3,3-dimethyl-1-(oxan-4-yl)-4H-isoquinoline
SMILESCC1(C)Cc2ccccc2C(C2CCOCC2)=N1
InChIInChI=1S/C16H21NO/c1-16(2)11-13-5-3-4-6-14(13)15(17-16)12-7-9-18-10-8-12/h3-6,12H,7-11H2,1-2H3
InChIKeyAVZOOIMCXMVYFM-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.24
Rot. Bonds1

About 3,3-dimethyl-1-(oxan-4-yl)-4H-isoquinoline

3,3-dimethyl-1-(oxan-4-yl)-4H-isoquinoline (PubChem CID 141049933) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-(oxan-4-yl)-4H-isoquinoline.

Molecular Properties

Compound Name3,3-dimethyl-1-(oxan-4-yl)-4H-isoquinoline
PubChem CID141049933
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name3,3-dimethyl-1-(oxan-4-yl)-4H-isoquinoline
SMILESCC1(C)Cc2ccccc2C(C2CCOCC2)=N1
InChIInChI=1S/C16H21NO/c1-16(2)11-13-5-3-4-6-14(13)15(17-16)12-7-9-18-10-8-12/h3-6,12H,7-11H2,1-2H3
InChIKeyAVZOOIMCXMVYFM-UHFFFAOYSA-N
XLogP3.24
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-oxidospiro[4H-isoquinolin-2-ium-3,4'-oxane]
CID 10488966
Ethanamine, N,N-diethyl-2-(2-(3,4-dihydro-3,3-dimethyl-1-isoquinolinyl)ethoxy)-, dihydrochloride
CID 3079737
ethyl 2-(3,3-dimethyl-4H-isoquinolin-1-yl)butanoate
CID 3097506
2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(oxan-4-yl)ethanone
CID 91208804
(4aS,10bR)-10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline
CID 167440980
10b-methyl-6-phenyl-4a-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-pyrano[4,3-c]isoquinoline
CID 175399563
3-Methyl-1-phenyl-3-(2,2,2-trifluoroethyl)spiro[isoquinoline-4,4'-oxane]
CID 175399741
N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-3,4-dihydro-2H-naphthalen-1-imine
CID 12712295
1-Benzyl-3,4-dihydrodimethoxyisoquinoline
CID 129718351
5-benzyl-3,6-diethoxy-5-propan-2-yl-2H-pyrazine
CID 134870168
2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine
CID 3079738
3,4-Dihydroisoquinoline-3-spiro-4'-tetrahydropyran
CID 10584225

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(oxan-4-yl)-4H-isoquinoline?
The IUPAC name of 3,3-dimethyl-1-(oxan-4-yl)-4H-isoquinoline (CID 141049933) is 3,3-dimethyl-1-(oxan-4-yl)-4H-isoquinoline.
What is the SMILES notation for 3,3-dimethyl-1-(oxan-4-yl)-4H-isoquinoline?
The canonical SMILES for 3,3-dimethyl-1-(oxan-4-yl)-4H-isoquinoline is CC1(C)Cc2ccccc2C(C2CCOCC2)=N1.
What is the InChIKey of 3,3-dimethyl-1-(oxan-4-yl)-4H-isoquinoline?
The InChIKey is AVZOOIMCXMVYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-16(2)11-13-5-3-4-6-14(13)15(17-16)12-7-9-18-10-8-12/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(oxan-4-yl)-4H-isoquinoline?
3,3-dimethyl-1-(oxan-4-yl)-4H-isoquinoline has a molecular weight of 243.35 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(oxan-4-yl)-4H-isoquinoline is sourced from PubChem (CID 141049933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).