2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C18H19ClN2O — CID 2095911

IUPAC2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CNCc1cccc(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C18H19ClN2O/c19-17-7-3-4-14(10-17)11-20-12-18(22)21-9-8-15-5-1-2-6-16(15)13-21/h1-7,10,20H,8-9,11-13H2
InChIKeyFCMSAVZHGZIDNS-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.01
Rot. Bonds4

About 2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 2095911) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID2095911
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CNCc1cccc(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C18H19ClN2O/c19-17-7-3-4-14(10-17)11-20-12-18(22)21-9-8-15-5-1-2-6-16(15)13-21/h1-7,10,20H,8-9,11-13H2
InChIKeyFCMSAVZHGZIDNS-UHFFFAOYSA-N
XLogP3.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 2095911) is 2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CNCc1cccc(Cl)c1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is FCMSAVZHGZIDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c19-17-7-3-4-14(10-17)11-20-12-18(22)21-9-8-15-5-1-2-6-16(15)13-21/h1-7,10,20H,8-9,11-13H2.
What are the key properties of 2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 314.82 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 2095911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).