4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one

C15H20N2O2 — CID 166265205

IUPAC4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one
SMILESCC(O)CCN(C)Cc1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H20N2O2/c1-11(18)7-8-17(2)10-12-9-16-15(19)14-6-4-3-5-13(12)14/h3-6,9,11,18H,7-8,10H2,1-2H3,(H,16,19)
InChIKeyJQAYCJFDUQXWCY-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.73
Rot. Bonds5

About 4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one

4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one (PubChem CID 166265205) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one
PubChem CID166265205
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one
SMILESCC(O)CCN(C)Cc1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H20N2O2/c1-11(18)7-8-17(2)10-12-9-16-15(19)14-6-4-3-5-13(12)14/h3-6,9,11,18H,7-8,10H2,1-2H3,(H,16,19)
InChIKeyJQAYCJFDUQXWCY-UHFFFAOYSA-N
XLogP1.73
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[methyl(quinolin-4-ylmethyl)amino]butan-2-ol
CID 115883104
N-(1H-indol-3-ylmethyl)-N-methylpropan-1-amine
CID 142231865
2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile
CID 71988951
N'-(1H-indol-3-ylmethyl)-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 113409137
2-[1H-indol-3-ylmethyl(methyl)amino]acetamide
CID 115259992
3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 65067496
5-[1H-indol-3-ylmethyl(methyl)amino]pentanoic acid
CID 115219091
4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one
CID 154929357
4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-2H-isoquinolin-1-one
CID 166253725
(1S,2S)-2-[1H-indol-3-ylmethyl(methyl)amino]-1-phenylpropan-1-ol
CID 101122939
3-(4-fluoro-3-methylphenyl)-1-methyl-1-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea
CID 151009430
1-N-[(5-bromo-1H-indol-3-yl)methyl]-1-N,4-dimethylpentane-1,3-diamine
CID 115317116

Frequently Asked Questions

What is the IUPAC name of 4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one (CID 166265205) is 4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one is CC(O)CCN(C)Cc1c[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one?
The InChIKey is JQAYCJFDUQXWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11(18)7-8-17(2)10-12-9-16-15(19)14-6-4-3-5-13(12)14/h3-6,9,11,18H,7-8,10H2,1-2H3,(H,16,19).
What are the key properties of 4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one?
4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one has a molecular weight of 260.34 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 166265205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).