4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one

C14H18N2O2 — CID 154929357

IUPAC4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one
SMILESCC(O)CNC(C)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H18N2O2/c1-9(17)7-15-10(2)13-8-16-14(18)12-6-4-3-5-11(12)13/h3-6,8-10,15,17H,7H2,1-2H3,(H,16,18)
InChIKeySWAMWRUESUYHPM-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.56
Rot. Bonds4

About 4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one

4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one (PubChem CID 154929357) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one
PubChem CID154929357
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one
SMILESCC(O)CNC(C)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H18N2O2/c1-9(17)7-15-10(2)13-8-16-14(18)12-6-4-3-5-11(12)13/h3-6,8-10,15,17H,7H2,1-2H3,(H,16,18)
InChIKeySWAMWRUESUYHPM-UHFFFAOYSA-N
XLogP1.56
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(1R)-1-(2-methylphenyl)ethyl]amino]propan-2-ol
CID 81375054
(2R)-1-[1-(2-chlorophenyl)ethylamino]propan-2-ol
CID 103906814
7,8-difluoro-4-[1-(2-methylpropylamino)ethyl]-2H-isoquinolin-1-one
CID 151053603
(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one
CID 166265205
(2R)-1-[1-(2-ethoxyphenyl)ethylamino]propan-2-ol
CID 103906642
1-(1H-indol-3-yl)-N'-propan-2-ylethane-1,2-diamine
CID 116935052
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
1-[1-[2-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499370
4-methyl-2H-isoquinolin-1-one
CID 12695299
3-methyl-1-(1-naphthalen-1-ylethylamino)butan-2-ol
CID 115677077
N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124907038

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one (CID 154929357) is 4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one is CC(O)CNC(C)c1c[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one?
The InChIKey is SWAMWRUESUYHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-9(17)7-15-10(2)13-8-16-14(18)12-6-4-3-5-11(12)13/h3-6,8-10,15,17H,7H2,1-2H3,(H,16,18).
What are the key properties of 4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one?
4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one has a molecular weight of 246.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 154929357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).