6-[2-(3,5-dimethylphenyl)propan-2-yl]isoquinoline

C20H21N — CID 174233418

IUPAC6-[2-(3,5-dimethylphenyl)propan-2-yl]isoquinoline
SMILESCc1cc(C)cc(C(C)(C)c2ccc3cnccc3c2)c1
InChIInChI=1S/C20H21N/c1-14-9-15(2)11-19(10-14)20(3,4)18-6-5-17-13-21-8-7-16(17)12-18/h5-13H,1-4H3
InChIKeyGPBPXIDWUOEJQC-UHFFFAOYSA-N
MW275.39 g/mol
LogP5.18
Rot. Bonds2

About 6-[2-(3,5-dimethylphenyl)propan-2-yl]isoquinoline

6-[2-(3,5-dimethylphenyl)propan-2-yl]isoquinoline (PubChem CID 174233418) has the molecular formula C20H21N and a molecular weight of 275.39 g/mol. Its IUPAC name is 6-[2-(3,5-dimethylphenyl)propan-2-yl]isoquinoline.

Molecular Properties

Compound Name6-[2-(3,5-dimethylphenyl)propan-2-yl]isoquinoline
PubChem CID174233418
Molecular FormulaC20H21N
Molecular Weight275.39 g/mol
Exact Mass275.17
IUPAC Name6-[2-(3,5-dimethylphenyl)propan-2-yl]isoquinoline
SMILESCc1cc(C)cc(C(C)(C)c2ccc3cnccc3c2)c1
InChIInChI=1S/C20H21N/c1-14-9-15(2)11-19(10-14)20(3,4)18-6-5-17-13-21-8-7-16(17)12-18/h5-13H,1-4H3
InChIKeyGPBPXIDWUOEJQC-UHFFFAOYSA-N
XLogP5.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.39
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-isoquinolin-6-ylpropan-2-ol
CID 117280841
ethane;6-methylisoquinoline
CID 145106291
ethane;isoquinolin-6-amine
CID 143931414
4-[2-(3,5-dimethylphenyl)propan-2-yl]phenol
CID 174786384
2-[3-methyl-5-(3-methylpentan-3-yl)phenyl]-1,6-naphthyridine
CID 153463443
6-(3-methyl-5-pyrazin-2-ylphenyl)isoquinoline
CID 144553859
N-isoquinolin-6-yl-2,2-dimethylpropanamide
CID 135199975
ethane;6-methylisoquinoline;6-methylquinoline
CID 142912911
2-methyl-1-(7-methylisoquinolin-5-yl)propan-2-amine
CID 82577181
N-(isoquinolin-6-ylmethyl)-2,4-dimethylaniline
CID 107037421
6-methylisoquinoline;5-methylquinoline
CID 154664232
3-(3,5-dimethylphenyl)-4-methylpyridine
CID 102097764

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,5-dimethylphenyl)propan-2-yl]isoquinoline?
The IUPAC name of 6-[2-(3,5-dimethylphenyl)propan-2-yl]isoquinoline (CID 174233418) is 6-[2-(3,5-dimethylphenyl)propan-2-yl]isoquinoline.
What is the SMILES notation for 6-[2-(3,5-dimethylphenyl)propan-2-yl]isoquinoline?
The canonical SMILES for 6-[2-(3,5-dimethylphenyl)propan-2-yl]isoquinoline is Cc1cc(C)cc(C(C)(C)c2ccc3cnccc3c2)c1.
What is the InChIKey of 6-[2-(3,5-dimethylphenyl)propan-2-yl]isoquinoline?
The InChIKey is GPBPXIDWUOEJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N/c1-14-9-15(2)11-19(10-14)20(3,4)18-6-5-17-13-21-8-7-16(17)12-18/h5-13H,1-4H3.
What are the key properties of 6-[2-(3,5-dimethylphenyl)propan-2-yl]isoquinoline?
6-[2-(3,5-dimethylphenyl)propan-2-yl]isoquinoline has a molecular weight of 275.39 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,5-dimethylphenyl)propan-2-yl]isoquinoline is sourced from PubChem (CID 174233418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).