2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-tert-butyl-3-methylbutan-1-amine

C18H36N2 — CID 63492411

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-tert-butyl-3-methylbutan-1-amine
SMILESCC(C)C(CNC(C)(C)C)N1CCC2CCCCC2C1
InChIInChI=1S/C18H36N2/c1-14(2)17(12-19-18(3,4)5)20-11-10-15-8-6-7-9-16(15)13-20/h14-17,19H,6-13H2,1-5H3
InChIKeyDOPQMQLEZSGKEN-UHFFFAOYSA-N
MW280.50 g/mol
LogP3.91
Rot. Bonds4

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-tert-butyl-3-methylbutan-1-amine

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-tert-butyl-3-methylbutan-1-amine (PubChem CID 63492411) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-tert-butyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-tert-butyl-3-methylbutan-1-amine
PubChem CID63492411
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-tert-butyl-3-methylbutan-1-amine
SMILESCC(C)C(CNC(C)(C)C)N1CCC2CCCCC2C1
InChIInChI=1S/C18H36N2/c1-14(2)17(12-19-18(3,4)5)20-11-10-15-8-6-7-9-16(15)13-20/h14-17,19H,6-13H2,1-5H3
InChIKeyDOPQMQLEZSGKEN-UHFFFAOYSA-N
XLogP3.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-tert-butyl-3-methylbutan-1-amine?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-tert-butyl-3-methylbutan-1-amine (CID 63492411) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-tert-butyl-3-methylbutan-1-amine.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-tert-butyl-3-methylbutan-1-amine?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-tert-butyl-3-methylbutan-1-amine is CC(C)C(CNC(C)(C)C)N1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-tert-butyl-3-methylbutan-1-amine?
The InChIKey is DOPQMQLEZSGKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2/c1-14(2)17(12-19-18(3,4)5)20-11-10-15-8-6-7-9-16(15)13-20/h14-17,19H,6-13H2,1-5H3.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-tert-butyl-3-methylbutan-1-amine?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-tert-butyl-3-methylbutan-1-amine has a molecular weight of 280.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-tert-butyl-3-methylbutan-1-amine is sourced from PubChem (CID 63492411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).