2-tert-butyl-6-ethyl-5-propan-2-yl-3,4,7,8-tetrahydro-1H-isoquinoline

C18H31N — CID 123164878

IUPAC2-tert-butyl-6-ethyl-5-propan-2-yl-3,4,7,8-tetrahydro-1H-isoquinoline
SMILESCCC1=C(C(C)C)C2=C(CC1)CN(C(C)(C)C)CC2
InChIInChI=1S/C18H31N/c1-7-14-8-9-15-12-19(18(4,5)6)11-10-16(15)17(14)13(2)3/h13H,7-12H2,1-6H3
InChIKeyJCICBKABWKBJAY-UHFFFAOYSA-N
MW261.45 g/mol
LogP4.94
Rot. Bonds2

About 2-tert-butyl-6-ethyl-5-propan-2-yl-3,4,7,8-tetrahydro-1H-isoquinoline

2-tert-butyl-6-ethyl-5-propan-2-yl-3,4,7,8-tetrahydro-1H-isoquinoline (PubChem CID 123164878) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 2-tert-butyl-6-ethyl-5-propan-2-yl-3,4,7,8-tetrahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-tert-butyl-6-ethyl-5-propan-2-yl-3,4,7,8-tetrahydro-1H-isoquinoline
PubChem CID123164878
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name2-tert-butyl-6-ethyl-5-propan-2-yl-3,4,7,8-tetrahydro-1H-isoquinoline
SMILESCCC1=C(C(C)C)C2=C(CC1)CN(C(C)(C)C)CC2
InChIInChI=1S/C18H31N/c1-7-14-8-9-15-12-19(18(4,5)6)11-10-16(15)17(14)13(2)3/h13H,7-12H2,1-6H3
InChIKeyJCICBKABWKBJAY-UHFFFAOYSA-N
XLogP4.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-2-propan-2-ylcyclopent-2-en-1-one
CID 89316357
1-tert-butyl-3-(1-tert-butylazetidin-3-ylidene)azetidine
CID 176737740
5-ethyl-1,4-di(propan-2-yl)-3,6-dihydro-2H-pyridine
CID 167225931
2-tert-butyl-1,3,4,7-tetrahydrocyclopenta[c]pyridine
CID 59576841
6-tert-butyl-2-ethyl-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine
CID 175569331
5-ethyl-1-methyl-6-propan-2-yl-3,4-dihydro-2H-pyridine
CID 167519513
7-tert-butyl-2-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridin-1-one
CID 59802809
2-tert-butyl-6,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 142196715
N-(6-tert-butyl-3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)benzamide
CID 175072687
1-tert-butyl-4,4-diethyl-1,4-azasilinane
CID 176797678
7-tert-butyl-3-methyl-1-propyl-8,9-dihydro-6H-pyrazolo[3,4-c][2,7]naphthyridine
CID 91010126
4-tert-butyl-1-(4-ethylcyclohexyl)piperazin-2-one
CID 91510241

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-ethyl-5-propan-2-yl-3,4,7,8-tetrahydro-1H-isoquinoline?
The IUPAC name of 2-tert-butyl-6-ethyl-5-propan-2-yl-3,4,7,8-tetrahydro-1H-isoquinoline (CID 123164878) is 2-tert-butyl-6-ethyl-5-propan-2-yl-3,4,7,8-tetrahydro-1H-isoquinoline.
What is the SMILES notation for 2-tert-butyl-6-ethyl-5-propan-2-yl-3,4,7,8-tetrahydro-1H-isoquinoline?
The canonical SMILES for 2-tert-butyl-6-ethyl-5-propan-2-yl-3,4,7,8-tetrahydro-1H-isoquinoline is CCC1=C(C(C)C)C2=C(CC1)CN(C(C)(C)C)CC2.
What is the InChIKey of 2-tert-butyl-6-ethyl-5-propan-2-yl-3,4,7,8-tetrahydro-1H-isoquinoline?
The InChIKey is JCICBKABWKBJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-7-14-8-9-15-12-19(18(4,5)6)11-10-16(15)17(14)13(2)3/h13H,7-12H2,1-6H3.
What are the key properties of 2-tert-butyl-6-ethyl-5-propan-2-yl-3,4,7,8-tetrahydro-1H-isoquinoline?
2-tert-butyl-6-ethyl-5-propan-2-yl-3,4,7,8-tetrahydro-1H-isoquinoline has a molecular weight of 261.45 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-ethyl-5-propan-2-yl-3,4,7,8-tetrahydro-1H-isoquinoline is sourced from PubChem (CID 123164878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).