N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine

C16H21ClN2O — CID 106542513

IUPACN-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine
SMILESCCCCN(CCCl)c1nccc2c(OC)cccc12
InChIInChI=1S/C16H21ClN2O/c1-3-4-11-19(12-9-17)16-14-6-5-7-15(20-2)13(14)8-10-18-16/h5-8,10H,3-4,9,11-12H2,1-2H3
InChIKeyXLFBVPGAGKSBEB-UHFFFAOYSA-N
MW292.81 g/mol
LogP4.09
Rot. Bonds7

About N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine

N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine (PubChem CID 106542513) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine
PubChem CID106542513
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC NameN-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine
SMILESCCCCN(CCCl)c1nccc2c(OC)cccc12
InChIInChI=1S/C16H21ClN2O/c1-3-4-11-19(12-9-17)16-14-6-5-7-15(20-2)13(14)8-10-18-16/h5-8,10H,3-4,9,11-12H2,1-2H3
InChIKeyXLFBVPGAGKSBEB-UHFFFAOYSA-N
XLogP4.09
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(5-methoxyisoquinolin-1-yl)-propylamino]ethanol
CID 106541421
2-[2-hydroxyethyl-(5-methoxyisoquinolin-1-yl)amino]ethanol
CID 106541407
N'-(5-methoxyisoquinolin-1-yl)-N-methyl-N'-propylethane-1,2-diamine
CID 106542327
methyl 3-[ethyl-(5-methoxyisoquinolin-1-yl)amino]propanoate
CID 106541919
3-[2-methoxyethyl-(5-methoxyisoquinolin-1-yl)amino]propanenitrile
CID 106536675
N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
CID 106542642
2-[(5-bromoisoquinolin-1-yl)-butylamino]ethanol
CID 106541425
5-methoxy-N-pentylisoquinolin-1-amine
CID 106537272
N-(2-chloroethyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]butan-1-amine
CID 103173931
4-[(5-methoxyisoquinolin-1-yl)-methylamino]butanoic acid
CID 106535941
N-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine
CID 106543272
5-methoxy-N-propyl-N-pyrrolidin-3-ylisoquinolin-1-amine
CID 106540583

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine?
The IUPAC name of N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine (CID 106542513) is N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine is CCCCN(CCCl)c1nccc2c(OC)cccc12.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine?
The InChIKey is XLFBVPGAGKSBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-3-4-11-19(12-9-17)16-14-6-5-7-15(20-2)13(14)8-10-18-16/h5-8,10H,3-4,9,11-12H2,1-2H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine?
N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine has a molecular weight of 292.81 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-5-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106542513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).