1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one

C19H17ClN2O — CID 58367625

IUPAC1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one
SMILESO=C(CNCc1cccc(Cl)c1)Cc1ccc2cnccc2c1
InChIInChI=1S/C19H17ClN2O/c20-18-3-1-2-15(9-18)11-22-13-19(23)10-14-4-5-17-12-21-7-6-16(17)8-14/h1-9,12,22H,10-11,13H2
InChIKeyAIDYPGTVRUQZGK-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.79
Rot. Bonds6

About 1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one

1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one (PubChem CID 58367625) has the molecular formula C19H17ClN2O and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one
PubChem CID58367625
Molecular FormulaC19H17ClN2O
Molecular Weight324.81 g/mol
Exact Mass324.10
IUPAC Name1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one
SMILESO=C(CNCc1cccc(Cl)c1)Cc1ccc2cnccc2c1
InChIInChI=1S/C19H17ClN2O/c20-18-3-1-2-15(9-18)11-22-13-19(23)10-14-4-5-17-12-21-7-6-16(17)8-14/h1-9,12,22H,10-11,13H2
InChIKeyAIDYPGTVRUQZGK-UHFFFAOYSA-N
XLogP3.79
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 162224405
CID 162224405
1-naphthalen-2-yl-3-(pyridin-3-ylmethylamino)propan-2-one
CID 158615448
2-(isoquinolin-6-ylmethylamino)-N-methylacetamide
CID 107037794
1-isoquinolin-6-ylpentane-2,4-dione
CID 159448998
1-isoquinolin-6-yl-4-phenylbutan-2-one
CID 58367623
ethyl 2-(isoquinolin-6-ylmethylamino)acetate
CID 107038009
N-(isoquinolin-6-ylmethyl)-1-pyridin-4-ylmethanamine
CID 107037686
2-isoquinolin-6-ylacetic acid
CID 19098542
2-bromo-5-chloro-N-(isoquinolin-6-ylmethyl)aniline
CID 107038660
5-chloro-N-(isoquinolin-6-ylmethyl)-2-methylaniline
CID 107037411
1-isoquinolin-6-yl-N-[(2-methylphenyl)methyl]methanamine
CID 107038031
1-(3-chloro-4-pyridinyl)-3-naphthalen-2-ylpropan-2-one
CID 105107606

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one?
The IUPAC name of 1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one (CID 58367625) is 1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one?
The canonical SMILES for 1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one is O=C(CNCc1cccc(Cl)c1)Cc1ccc2cnccc2c1.
What is the InChIKey of 1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one?
The InChIKey is AIDYPGTVRUQZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O/c20-18-3-1-2-15(9-18)11-22-13-19(23)10-14-4-5-17-12-21-7-6-16(17)8-14/h1-9,12,22H,10-11,13H2.
What are the key properties of 1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one?
1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one has a molecular weight of 324.81 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one is sourced from PubChem (CID 58367625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).