3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

C13H25N — CID 154601200

IUPAC3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC(C)(C)C1CC2CCCCC2CN1
InChIInChI=1S/C13H25N/c1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12/h10-12,14H,4-9H2,1-3H3
InChIKeyFHPLAMOKNRBRSJ-UHFFFAOYSA-N
MW195.35 g/mol
LogP3.20
Rot. Bonds

About 3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (PubChem CID 154601200) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is 3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.

Molecular Properties

Compound Name3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
PubChem CID154601200
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC(C)(C)C1CC2CCCCC2CN1
InChIInChI=1S/C13H25N/c1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12/h10-12,14H,4-9H2,1-3H3
InChIKeyFHPLAMOKNRBRSJ-UHFFFAOYSA-N
XLogP3.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methanol;3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 168977897
(5-tert-butylpyrrolidin-3-yl)-methylphosphane
CID 146297937
(7aS)-3-methyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine
CID 154934002
(3S,4aS,8aS)-3-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 59913049
N-[(3S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]-N-tert-butylformamide
CID 57278330
(3S,4aS,8aR)-N-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxamide
CID 688323
2-tert-butyl-4-(trifluoromethyl)pyrrolidine
CID 82606198
3-azabicyclo[11.1.0]tetradecan-4-amine
CID 167111483
3-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 22981542
2-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)-2,3-dimethylbutan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 59955489
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 59716049
2-(2-cyclohexylpropan-2-yl)aziridine
CID 126516517

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The IUPAC name of 3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (CID 154601200) is 3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.
What is the SMILES notation for 3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The canonical SMILES for 3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is CC(C)(C)C1CC2CCCCC2CN1.
What is the InChIKey of 3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The InChIKey is FHPLAMOKNRBRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N/c1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12/h10-12,14H,4-9H2,1-3H3.
What are the key properties of 3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline has a molecular weight of 195.35 g/mol, XLogP of 3.20, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is sourced from PubChem (CID 154601200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).