N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine

C16H19ClN2O — CID 102740457

IUPACN-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine
SMILESCN(CCOc1ncc(CCl)c2ccccc12)C1CC1
InChIInChI=1S/C16H19ClN2O/c1-19(13-6-7-13)8-9-20-16-15-5-3-2-4-14(15)12(10-17)11-18-16/h2-5,11,13H,6-10H2,1H3
InChIKeyMYTCEMHOQCSBPT-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.45
Rot. Bonds6

About N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine

N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine (PubChem CID 102740457) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine.

Molecular Properties

Compound NameN-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine
PubChem CID102740457
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC NameN-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine
SMILESCN(CCOc1ncc(CCl)c2ccccc12)C1CC1
InChIInChI=1S/C16H19ClN2O/c1-19(13-6-7-13)8-9-20-16-15-5-3-2-4-14(15)12(10-17)11-18-16/h2-5,11,13H,6-10H2,1H3
InChIKeyMYTCEMHOQCSBPT-UHFFFAOYSA-N
XLogP3.45
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.45
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

Quinisocaine
CID 6857
Dimethisoquin Hydrochloride
CID 9883104
Trimethisoquin
CID 194313
3-Ethoxyisoquinoline
CID 640966
4-Chloro-1-methoxyisoquinoline
CID 12246405
1-Benzyloxyisoquinoline
CID 54484221
1-Prop-2-enoxyisoquinoline
CID 119092728
2-(3-butylisoquinolin-1-yl)oxy-N-(fluoromethyl)-N-methylethanamine
CID 21802822
2-(3-Butylisoquinolin-1-yl)oxyethyl-fluoro-dimethylazanium
CID 23195069
2-(3-butylisoquinolin-1-yl)oxy-N-[chloro(fluoro)methyl]-N-methylethanamine
CID 70109233
1-(3-butylisoquinolin-1-yl)oxy-3-fluoro-N,N-dimethylpropan-2-amine
CID 70380925
4-Chloro-1-(3,3-dimethylbutoxy)-7-fluoroisoquinoline
CID 70808021

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine?
The IUPAC name of N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine (CID 102740457) is N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine.
What is the SMILES notation for N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine?
The canonical SMILES for N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine is CN(CCOc1ncc(CCl)c2ccccc12)C1CC1.
What is the InChIKey of N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine?
The InChIKey is MYTCEMHOQCSBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-19(13-6-7-13)8-9-20-16-15-5-3-2-4-14(15)12(10-17)11-18-16/h2-5,11,13H,6-10H2,1H3.
What are the key properties of N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine?
N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine has a molecular weight of 290.79 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine is sourced from PubChem (CID 102740457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).