3,4-dihydro-1H-isoquinolin-2-yl butanoate

C13H17NO2 — CID 57121253

IUPAC3,4-dihydro-1H-isoquinolin-2-yl butanoate
SMILESCCCC(=O)ON1CCc2ccccc2C1
InChIInChI=1S/C13H17NO2/c1-2-5-13(15)16-14-9-8-11-6-3-4-7-12(11)10-14/h3-4,6-7H,2,5,8-10H2,1H3
InChIKeyABHZRLZNFICNMH-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.30
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl butanoate

3,4-dihydro-1H-isoquinolin-2-yl butanoate (PubChem CID 57121253) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl butanoate.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl butanoate
PubChem CID57121253
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl butanoate
SMILESCCCC(=O)ON1CCc2ccccc2C1
InChIInChI=1S/C13H17NO2/c1-2-5-13(15)16-14-9-8-11-6-3-4-7-12(11)10-14/h3-4,6-7H,2,5,8-10H2,1H3
InChIKeyABHZRLZNFICNMH-UHFFFAOYSA-N
XLogP2.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 40804528
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride
CID 121017114
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea
CID 134112214
methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
CID 112688849
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63152972
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
CID 3049465
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dipropylpropanamide
CID 109024565
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl butanoate?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl butanoate (CID 57121253) is 3,4-dihydro-1H-isoquinolin-2-yl butanoate.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl butanoate?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl butanoate is CCCC(=O)ON1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl butanoate?
The InChIKey is ABHZRLZNFICNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-5-13(15)16-14-9-8-11-6-3-4-7-12(11)10-14/h3-4,6-7H,2,5,8-10H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl butanoate?
3,4-dihydro-1H-isoquinolin-2-yl butanoate has a molecular weight of 219.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl butanoate is sourced from PubChem (CID 57121253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).