3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one

C15H21NO — CID 116573323

IUPAC3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
SMILESCCC(C)CC(=O)C1CNCc2ccccc21
InChIInChI=1S/C15H21NO/c1-3-11(2)8-15(17)14-10-16-9-12-6-4-5-7-13(12)14/h4-7,11,14,16H,3,8-10H2,1-2H3
InChIKeyAGJWMDLJIUQNEI-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.88
Rot. Bonds4

About 3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one

3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one (PubChem CID 116573323) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one.

Molecular Properties

Compound Name3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
PubChem CID116573323
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
SMILESCCC(C)CC(=O)C1CNCc2ccccc21
InChIInChI=1S/C15H21NO/c1-3-11(2)8-15(17)14-10-16-9-12-6-4-5-7-13(12)14/h4-7,11,14,16H,3,8-10H2,1-2H3
InChIKeyAGJWMDLJIUQNEI-UHFFFAOYSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
CID 116573420
N-butan-2-yl-N-ethyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260889
1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one
CID 116573282
2-cyclobutyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573329
2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573359
N-(4-methylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65261033
N-(1-methoxypropan-2-yl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262336
2-[2-methylpropyl(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)amino]acetic acid
CID 65262446
N-methyl-N-propyl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260840
1-(1,2,3,4-tetrahydroisoquinolin-4-yl)hex-5-yn-1-one
CID 116573369
(2R)-2-(1,2,3,4-tetrahydroisoquinoline-4-carbonylamino)propanoic acid
CID 65262155
2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 114935408

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one?
The IUPAC name of 3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one (CID 116573323) is 3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one.
What is the SMILES notation for 3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one?
The canonical SMILES for 3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one is CCC(C)CC(=O)C1CNCc2ccccc21.
What is the InChIKey of 3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one?
The InChIKey is AGJWMDLJIUQNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-3-11(2)8-15(17)14-10-16-9-12-6-4-5-7-13(12)14/h4-7,11,14,16H,3,8-10H2,1-2H3.
What are the key properties of 3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one?
3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one has a molecular weight of 231.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one is sourced from PubChem (CID 116573323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).