6-methyl-N,2-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine

C16H30N2 — CID 174317023

IUPAC6-methyl-N,2-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine
SMILESCC1CCC2/C(=N\C(C)C)N(C(C)C)CCC2C1
InChIInChI=1S/C16H30N2/c1-11(2)17-16-15-7-6-13(5)10-14(15)8-9-18(16)12(3)4/h11-15H,6-10H2,1-5H3/b17-16+
InChIKeyDJXXUALSCCOFFR-WUKNDPDISA-N
MW250.43 g/mol
LogP3.96
Rot. Bonds2

About 6-methyl-N,2-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine

6-methyl-N,2-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine (PubChem CID 174317023) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 6-methyl-N,2-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine.

Molecular Properties

Compound Name6-methyl-N,2-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine
PubChem CID174317023
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name6-methyl-N,2-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine
SMILESCC1CCC2/C(=N\C(C)C)N(C(C)C)CCC2C1
InChIInChI=1S/C16H30N2/c1-11(2)17-16-15-7-6-13(5)10-14(15)8-9-18(16)12(3)4/h11-15H,6-10H2,1-5H3/b17-16+
InChIKeyDJXXUALSCCOFFR-WUKNDPDISA-N
XLogP3.96
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N,2-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine?
The IUPAC name of 6-methyl-N,2-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine (CID 174317023) is 6-methyl-N,2-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine.
What is the SMILES notation for 6-methyl-N,2-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine?
The canonical SMILES for 6-methyl-N,2-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine is CC1CCC2/C(=N\C(C)C)N(C(C)C)CCC2C1.
What is the InChIKey of 6-methyl-N,2-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine?
The InChIKey is DJXXUALSCCOFFR-WUKNDPDISA-N. The full InChI is InChI=1S/C16H30N2/c1-11(2)17-16-15-7-6-13(5)10-14(15)8-9-18(16)12(3)4/h11-15H,6-10H2,1-5H3/b17-16+.
What are the key properties of 6-methyl-N,2-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine?
6-methyl-N,2-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine has a molecular weight of 250.43 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N,2-di(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydroisoquinolin-1-imine is sourced from PubChem (CID 174317023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).