N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine

C15H19ClN2O2 — CID 106306394

IUPACN-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine
SMILESCOc1ccc2ccnc(NCCCOCCCl)c2c1
InChIInChI=1S/C15H19ClN2O2/c1-19-13-4-3-12-5-8-18-15(14(12)11-13)17-7-2-9-20-10-6-16/h3-5,8,11H,2,6-7,9-10H2,1H3,(H,17,18)
InChIKeyIHCQUOIVRPVNKX-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.30
Rot. Bonds8

About N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine

N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine (PubChem CID 106306394) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine
PubChem CID106306394
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC NameN-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine
SMILESCOc1ccc2ccnc(NCCCOCCCl)c2c1
InChIInChI=1S/C15H19ClN2O2/c1-19-13-4-3-12-5-8-18-15(14(12)11-13)17-7-2-9-20-10-6-16/h3-5,8,11H,2,6-7,9-10H2,1H3,(H,17,18)
InChIKeyIHCQUOIVRPVNKX-UHFFFAOYSA-N
XLogP3.30
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.30
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-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine
CID 106542673
N-(7-methoxyisoquinolin-1-yl)-N',N'-dimethylpropane-1,3-diamine
CID 106537368
N-(2-methoxyethyl)-N'-(7-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106541048
1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine
CID 106127613
N-(cyclopentylmethyl)-7-methoxyisoquinolin-1-amine
CID 106537491
N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine
CID 106542770
N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine
CID 106542820
N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine
CID 106539492
7-methoxy-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]isoquinolin-1-amine
CID 106539056
1-[2-[(7-methoxyisoquinolin-1-yl)amino]ethylamino]propan-2-ol
CID 106541080
N-(2,3-dimethylbutyl)-7-methoxyisoquinolin-1-amine
CID 106538802
methyl 2-[(7-methoxyisoquinolin-1-yl)amino]acetate
CID 106537314

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine?
The IUPAC name of N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine (CID 106306394) is N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine?
The canonical SMILES for N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine is COc1ccc2ccnc(NCCCOCCCl)c2c1.
What is the InChIKey of N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine?
The InChIKey is IHCQUOIVRPVNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-19-13-4-3-12-5-8-18-15(14(12)11-13)17-7-2-9-20-10-6-16/h3-5,8,11H,2,6-7,9-10H2,1H3,(H,17,18).
What are the key properties of N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine?
N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine has a molecular weight of 294.78 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloroethoxy)propyl]-7-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106306394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).