N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine

C14H17ClN2O2 — CID 106542673

IUPACN-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine
SMILESCOc1ccc2c(NCCOCCCl)nccc2c1
InChIInChI=1S/C14H17ClN2O2/c1-18-12-2-3-13-11(10-12)4-6-16-14(13)17-7-9-19-8-5-15/h2-4,6,10H,5,7-9H2,1H3,(H,16,17)
InChIKeyCYBJSHBUAPRGHK-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.91
Rot. Bonds7

About N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine

N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine (PubChem CID 106542673) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine
PubChem CID106542673
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC NameN-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine
SMILESCOc1ccc2c(NCCOCCCl)nccc2c1
InChIInChI=1S/C14H17ClN2O2/c1-18-12-2-3-13-11(10-12)4-6-16-14(13)17-7-9-19-8-5-15/h2-4,6,10H,5,7-9H2,1H3,(H,16,17)
InChIKeyCYBJSHBUAPRGHK-UHFFFAOYSA-N
XLogP2.91
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine
CID 106306394
6-methoxy-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinolin-1-amine
CID 106539948
N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
CID 106542661
N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine
CID 106538289
N-cyclopropyl-N'-(6-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106540512
1-[(6-methoxyisoquinolin-1-yl)amino]pentan-3-ol
CID 106539773
6-methoxy-N-(2-pyrrolidin-1-ylethyl)isoquinolin-1-amine
CID 106538439
N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543022
N-(2-ethylbutyl)-6-methoxyisoquinolin-1-amine
CID 106539875
N-(2-imidazol-1-ylethyl)-6-methoxyisoquinolin-1-amine
CID 106537955
6-methoxy-N-(3-pyrazol-1-ylpropyl)isoquinolin-1-amine
CID 106539434
N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106542718

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine?
The IUPAC name of N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine (CID 106542673) is N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine?
The canonical SMILES for N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine is COc1ccc2c(NCCOCCCl)nccc2c1.
What is the InChIKey of N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine?
The InChIKey is CYBJSHBUAPRGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-18-12-2-3-13-11(10-12)4-6-16-14(13)17-7-9-19-8-5-15/h2-4,6,10H,5,7-9H2,1H3,(H,16,17).
What are the key properties of N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine?
N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine has a molecular weight of 280.76 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106542673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).