3-chloro-N-[1-(3-chlorophenyl)propan-2-yl]-6-methoxyisoquinolin-1-amine

C19H18Cl2N2O — CID 167797323

IUPAC3-chloro-N-[1-(3-chlorophenyl)propan-2-yl]-6-methoxyisoquinolin-1-amine
SMILESCOc1ccc2c(NC(C)Cc3cccc(Cl)c3)nc(Cl)cc2c1
InChIInChI=1S/C19H18Cl2N2O/c1-12(8-13-4-3-5-15(20)9-13)22-19-17-7-6-16(24-2)10-14(17)11-18(21)23-19/h3-7,9-12H,8H2,1-2H3,(H,22,23)
InChIKeySTQVYNPXNUQLNQ-UHFFFAOYSA-N
MW361.27 g/mol
LogP5.59
Rot. Bonds5

About 3-chloro-N-[1-(3-chlorophenyl)propan-2-yl]-6-methoxyisoquinolin-1-amine

3-chloro-N-[1-(3-chlorophenyl)propan-2-yl]-6-methoxyisoquinolin-1-amine (PubChem CID 167797323) has the molecular formula C19H18Cl2N2O and a molecular weight of 361.27 g/mol. Its IUPAC name is 3-chloro-N-[1-(3-chlorophenyl)propan-2-yl]-6-methoxyisoquinolin-1-amine.

Molecular Properties

Compound Name3-chloro-N-[1-(3-chlorophenyl)propan-2-yl]-6-methoxyisoquinolin-1-amine
PubChem CID167797323
Molecular FormulaC19H18Cl2N2O
Molecular Weight361.27 g/mol
Exact Mass360.08
IUPAC Name3-chloro-N-[1-(3-chlorophenyl)propan-2-yl]-6-methoxyisoquinolin-1-amine
SMILESCOc1ccc2c(NC(C)Cc3cccc(Cl)c3)nc(Cl)cc2c1
InChIInChI=1S/C19H18Cl2N2O/c1-12(8-13-4-3-5-15(20)9-13)22-19-17-7-6-16(24-2)10-14(17)11-18(21)23-19/h3-7,9-12H,8H2,1-2H3,(H,22,23)
InChIKeySTQVYNPXNUQLNQ-UHFFFAOYSA-N
XLogP5.59
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.27
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(2R)-1-(3-methoxyphenyl)propan-2-yl]aniline
CID 156894830
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-(4-methoxyphenyl)propan-2-amine
CID 81362729
6-methoxy-N-(4-methylpentan-2-yl)isoquinolin-1-amine
CID 106537504
1-chloro-3-[2-(4-methoxyphenyl)ethyl]benzene
CID 131860634
2-chloro-1-[1-chloro-2-(3-chlorophenyl)ethyl]-4-methoxybenzene
CID 63434211
1-(3-chlorophenyl)-N-(2,2-dimethoxyethyl)propan-2-amine
CID 63697757
N-butan-2-yl-6-methoxyisoquinolin-1-amine
CID 106537166
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,4-dimethoxybenzene
CID 63441796
1-chloro-3-[(4-methoxyphenoxy)methyl]benzene
CID 112788879
1-(3-chlorophenyl)-2-[1-(3-methoxyphenyl)propan-2-ylamino]ethanol
CID 18628071
N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543022
(2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100533934

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(3-chlorophenyl)propan-2-yl]-6-methoxyisoquinolin-1-amine?
The IUPAC name of 3-chloro-N-[1-(3-chlorophenyl)propan-2-yl]-6-methoxyisoquinolin-1-amine (CID 167797323) is 3-chloro-N-[1-(3-chlorophenyl)propan-2-yl]-6-methoxyisoquinolin-1-amine.
What is the SMILES notation for 3-chloro-N-[1-(3-chlorophenyl)propan-2-yl]-6-methoxyisoquinolin-1-amine?
The canonical SMILES for 3-chloro-N-[1-(3-chlorophenyl)propan-2-yl]-6-methoxyisoquinolin-1-amine is COc1ccc2c(NC(C)Cc3cccc(Cl)c3)nc(Cl)cc2c1.
What is the InChIKey of 3-chloro-N-[1-(3-chlorophenyl)propan-2-yl]-6-methoxyisoquinolin-1-amine?
The InChIKey is STQVYNPXNUQLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O/c1-12(8-13-4-3-5-15(20)9-13)22-19-17-7-6-16(24-2)10-14(17)11-18(21)23-19/h3-7,9-12H,8H2,1-2H3,(H,22,23).
What are the key properties of 3-chloro-N-[1-(3-chlorophenyl)propan-2-yl]-6-methoxyisoquinolin-1-amine?
3-chloro-N-[1-(3-chlorophenyl)propan-2-yl]-6-methoxyisoquinolin-1-amine has a molecular weight of 361.27 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(3-chlorophenyl)propan-2-yl]-6-methoxyisoquinolin-1-amine is sourced from PubChem (CID 167797323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).