1-(2-methylpropyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline

C13H23N — CID 82075897

IUPAC1-(2-methylpropyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline
SMILESCC(C)CC1NCCC2=C1CCCC2
InChIInChI=1S/C13H23N/c1-10(2)9-13-12-6-4-3-5-11(12)7-8-14-13/h10,13-14H,3-9H2,1-2H3
InChIKeyIPPQHSAYKBYJOH-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.27
Rot. Bonds2

About 1-(2-methylpropyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline

1-(2-methylpropyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline (PubChem CID 82075897) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 1-(2-methylpropyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline.

Molecular Properties

Compound Name1-(2-methylpropyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline
PubChem CID82075897
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name1-(2-methylpropyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline
SMILESCC(C)CC1NCCC2=C1CCCC2
InChIInChI=1S/C13H23N/c1-10(2)9-13-12-6-4-3-5-11(12)7-8-14-13/h10,13-14H,3-9H2,1-2H3
InChIKeyIPPQHSAYKBYJOH-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

formic acid;1-[(4-methylphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline
CID 175320252
1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;hydrochloride
CID 21332800
4-(2-methylpropyl)-3,4,5,6,7,8,9,10,11,12,13,14-dodecahydro-1H-cyclododeca[d]pyrimidine-2-thione
CID 11381294
8-chloro-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridine
CID 157425146
1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 11287190
1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 119086128
7-fluoro-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 62375099
5-(2-methylpropyl)-3-(3,3,5,5-tetramethylcyclohexyl)imidazolidin-4-one
CID 103968852
3-cyclobutyl-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 115927918
(3R,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 23278156
(6R)-6-(2-methylpropyl)piperidin-3-one
CID 159496967
5-(2-methylpropyl)-3-(2-pyrrolidin-1-ylethyl)imidazolidin-4-one
CID 83253267

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline?
The IUPAC name of 1-(2-methylpropyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline (CID 82075897) is 1-(2-methylpropyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline.
What is the SMILES notation for 1-(2-methylpropyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline?
The canonical SMILES for 1-(2-methylpropyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline is CC(C)CC1NCCC2=C1CCCC2.
What is the InChIKey of 1-(2-methylpropyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline?
The InChIKey is IPPQHSAYKBYJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-10(2)9-13-12-6-4-3-5-11(12)7-8-14-13/h10,13-14H,3-9H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline?
1-(2-methylpropyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline has a molecular weight of 193.33 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline is sourced from PubChem (CID 82075897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).