1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline

C20H25N — CID 162415451

IUPAC1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCCC(C)(C)C1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C20H25N/c1-4-20(2,3)19-18-13-9-8-10-16(18)14-15-21(19)17-11-6-5-7-12-17/h5-13,19H,4,14-15H2,1-3H3
InChIKeyGCUJUZVOZWJDBE-UHFFFAOYSA-N
MW279.43 g/mol
LogP5.23
Rot. Bonds3

About 1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline

1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 162415451) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID162415451
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC Name1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCCC(C)(C)C1c2ccccc2CCN1c1ccccc1
InChIInChI=1S/C20H25N/c1-4-20(2,3)19-18-13-9-8-10-16(18)14-15-21(19)17-11-6-5-7-12-17/h5-13,19H,4,14-15H2,1-3H3
InChIKeyGCUJUZVOZWJDBE-UHFFFAOYSA-N
XLogP5.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-butyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 132543559
1-(fluoromethyl)-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 156774963
2,2-difluoro-1-phenyl-2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanone
CID 101474371
1-bromo-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 146165240
S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate
CID 135000085
(1S)-1-hex-1-ynyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 154718084
1-[2-(4-chlorophenoxy)propan-2-yl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 162415445
6-tert-butyl-5-(2-methylbutan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 167617330
2-methyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propanenitrile
CID 116995595
2-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-1H-isoquinoline
CID 102418039
6-[(1S)-2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl]hexanenitrile
CID 134953498
dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 11186826

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline (CID 162415451) is 1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline is CCC(C)(C)C1c2ccccc2CCN1c1ccccc1.
What is the InChIKey of 1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is GCUJUZVOZWJDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N/c1-4-20(2,3)19-18-13-9-8-10-16(18)14-15-21(19)17-11-6-5-7-12-17/h5-13,19H,4,14-15H2,1-3H3.
What are the key properties of 1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline?
1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 279.43 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-yl)-2-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 162415451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).