2,8-ditert-butyl-3,4-dihydro-1H-isoquinoline;ethane

C21H39N — CID 162223831

IUPAC2,8-ditert-butyl-3,4-dihydro-1H-isoquinoline;ethane
SMILESCC.CC.CC(C)(C)c1cccc2c1CN(C(C)(C)C)CC2
InChIInChI=1S/C17H27N.2C2H6/c1-16(2,3)15-9-7-8-13-10-11-18(12-14(13)15)17(4,5)6;2*1-2/h7-9H,10-12H2,1-6H3;2*1-2H3
InChIKeyZUMHTGXVFYQLHM-UHFFFAOYSA-N
MW305.55 g/mol
LogP6.19
Rot. Bonds

About 2,8-ditert-butyl-3,4-dihydro-1H-isoquinoline;ethane

2,8-ditert-butyl-3,4-dihydro-1H-isoquinoline;ethane (PubChem CID 162223831) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is 2,8-ditert-butyl-3,4-dihydro-1H-isoquinoline;ethane.

Molecular Properties

Compound Name2,8-ditert-butyl-3,4-dihydro-1H-isoquinoline;ethane
PubChem CID162223831
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC Name2,8-ditert-butyl-3,4-dihydro-1H-isoquinoline;ethane
SMILESCC.CC.CC(C)(C)c1cccc2c1CN(C(C)(C)C)CC2
InChIInChI=1S/C17H27N.2C2H6/c1-16(2,3)15-9-7-8-13-10-11-18(12-14(13)15)17(4,5)6;2*1-2/h7-9H,10-12H2,1-6H3;2*1-2H3
InChIKeyZUMHTGXVFYQLHM-UHFFFAOYSA-N
XLogP6.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.55
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 155242264
6-tert-butyl-3-(2,2-dimethylpropyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 59128955
2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 59534446
1,4-ditert-butyl-2,3-dihydroindole
CID 59448208
7-tert-butyl-2-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-1-one
CID 59802809
2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 123148647
N'-(2,8-ditert-butyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N'-dimethylethane-1,2-diamine
CID 121386773
2-tert-butyl-6,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 142196715
2,6-ditert-butyl-3,4-dihydro-1H-2,7-naphthyridine
CID 171767542
2-tert-butyl-N-methyl-1,3-dihydroisoindol-4-amine
CID 117006127
6-tert-butyl-2,3-dihydro-1,4-benzodioxine;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline
CID 162153943
8-tert-butyltricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaen-2-yne
CID 140802813

Frequently Asked Questions

What is the IUPAC name of 2,8-ditert-butyl-3,4-dihydro-1H-isoquinoline;ethane?
The IUPAC name of 2,8-ditert-butyl-3,4-dihydro-1H-isoquinoline;ethane (CID 162223831) is 2,8-ditert-butyl-3,4-dihydro-1H-isoquinoline;ethane.
What is the SMILES notation for 2,8-ditert-butyl-3,4-dihydro-1H-isoquinoline;ethane?
The canonical SMILES for 2,8-ditert-butyl-3,4-dihydro-1H-isoquinoline;ethane is CC.CC.CC(C)(C)c1cccc2c1CN(C(C)(C)C)CC2.
What is the InChIKey of 2,8-ditert-butyl-3,4-dihydro-1H-isoquinoline;ethane?
The InChIKey is ZUMHTGXVFYQLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N.2C2H6/c1-16(2,3)15-9-7-8-13-10-11-18(12-14(13)15)17(4,5)6;2*1-2/h7-9H,10-12H2,1-6H3;2*1-2H3.
What are the key properties of 2,8-ditert-butyl-3,4-dihydro-1H-isoquinoline;ethane?
2,8-ditert-butyl-3,4-dihydro-1H-isoquinoline;ethane has a molecular weight of 305.55 g/mol, XLogP of 6.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-ditert-butyl-3,4-dihydro-1H-isoquinoline;ethane is sourced from PubChem (CID 162223831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).