2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C13H25N — CID 67672486

IUPAC2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCCCCN1CCC2CCCCC2C1
InChIInChI=1S/C13H25N/c1-2-3-9-14-10-8-12-6-4-5-7-13(12)11-14/h12-13H,2-11H2,1H3
InChIKeyYSWIKUISTPOPSB-UHFFFAOYSA-N
MW195.35 g/mol
LogP3.30
Rot. Bonds3

About 2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 67672486) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is 2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID67672486
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCCCCN1CCC2CCCCC2C1
InChIInChI=1S/C13H25N/c1-2-3-9-14-10-8-12-6-4-5-7-13(12)11-14/h12-13H,2-11H2,1H3
InChIKeyYSWIKUISTPOPSB-UHFFFAOYSA-N
XLogP3.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Related Compounds

2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;dimethoxysilane
CID 173320072
2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 58878293
2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 123306364
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine
CID 60841189
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801203
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]pentan-2-one
CID 143073916
5-(1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridin-2-yl)pentan-2-one
CID 143073847
3-(2-adamantyl)-1-butylpyrrolidine
CID 3012264
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethanamine;hydrochloride
CID 130157372
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol
CID 107263746
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-amino-2-methylpentan-2-ol
CID 64818657
3-bromo-1-butylpyrrolidine
CID 80676410

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 67672486) is 2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is CCCCN1CCC2CCCCC2C1.
What is the InChIKey of 2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is YSWIKUISTPOPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N/c1-2-3-9-14-10-8-12-6-4-5-7-13(12)11-14/h12-13H,2-11H2,1H3.
What are the key properties of 2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 195.35 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 67672486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).