N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine

C13H13ClN2O — CID 106539492

IUPACN-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine
SMILESC=C(Cl)CNc1nccc2ccc(OC)cc12
InChIInChI=1S/C13H13ClN2O/c1-9(14)8-16-13-12-7-11(17-2)4-3-10(12)5-6-15-13/h3-7H,1,8H2,2H3,(H,15,16)
InChIKeyXPICLPGLLXPMJO-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.41
Rot. Bonds4

About N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine

N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine (PubChem CID 106539492) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine
PubChem CID106539492
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC NameN-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine
SMILESC=C(Cl)CNc1nccc2ccc(OC)cc12
InChIInChI=1S/C13H13ClN2O/c1-9(14)8-16-13-12-7-11(17-2)4-3-10(12)5-6-15-13/h3-7H,1,8H2,2H3,(H,15,16)
InChIKeyXPICLPGLLXPMJO-UHFFFAOYSA-N
XLogP3.41
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(7-methoxyisoquinolin-1-yl)amino]acetate
CID 106537314
N-tert-butyl-2-[(7-methoxyisoquinolin-1-yl)amino]acetamide
CID 106539212
N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine
CID 106542770
7-methoxy-N-(3-methylbutan-2-yl)isoquinolin-1-amine
CID 106537442
N-(2,3-dimethylbutyl)-7-methoxyisoquinolin-1-amine
CID 106538802
7-methoxy-N-(pyridin-4-ylmethyl)isoquinolin-1-amine
CID 106537423
7-methoxy-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]isoquinolin-1-amine
CID 106539056
N-(cyclopentylmethyl)-7-methoxyisoquinolin-1-amine
CID 106537491
N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine
CID 106537368
3-ethyl-1-[(7-methoxyisoquinolin-1-yl)amino]pentan-2-ol
CID 106287689
N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine
CID 106306394
N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine
CID 107156112

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine?
The IUPAC name of N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine (CID 106539492) is N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine is C=C(Cl)CNc1nccc2ccc(OC)cc12.
What is the InChIKey of N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine?
The InChIKey is XPICLPGLLXPMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9(14)8-16-13-12-7-11(17-2)4-3-10(12)5-6-15-13/h3-7H,1,8H2,2H3,(H,15,16).
What are the key properties of N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine?
N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine has a molecular weight of 248.71 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106539492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).