2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide

C12H15ClN2O — CID 110456895

IUPAC2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESCC(C(N)=O)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C12H15ClN2O/c1-8(12(14)16)15-6-5-10-9(7-15)3-2-4-11(10)13/h2-4,8H,5-7H2,1H3,(H2,14,16)
InChIKeyZJVOUEDMUWNENC-UHFFFAOYSA-N
MW238.72 g/mol
LogP1.57
Rot. Bonds2

About 2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide

2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide (PubChem CID 110456895) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide.

Molecular Properties

Compound Name2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
PubChem CID110456895
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESCC(C(N)=O)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C12H15ClN2O/c1-8(12(14)16)15-6-5-10-9(7-15)3-2-4-11(10)13/h2-4,8H,5-7H2,1H3,(H2,14,16)
InChIKeyZJVOUEDMUWNENC-UHFFFAOYSA-N
XLogP1.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82582283
3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
CID 122065637
4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120562485
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylpropanamide
CID 61015189
2-(5-amino-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 82581731
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpropanamide
CID 61013701
methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582500
2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166615577
2-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propanamide
CID 110456956
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 114524003
(2R)-2-amino-1-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)propan-1-one
CID 178126498

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The IUPAC name of 2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide (CID 110456895) is 2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide.
What is the SMILES notation for 2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The canonical SMILES for 2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide is CC(C(N)=O)N1CCc2c(Cl)cccc2C1.
What is the InChIKey of 2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The InChIKey is ZJVOUEDMUWNENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-8(12(14)16)15-6-5-10-9(7-15)3-2-4-11(10)13/h2-4,8H,5-7H2,1H3,(H2,14,16).
What are the key properties of 2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide has a molecular weight of 238.72 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide is sourced from PubChem (CID 110456895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).