N-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine

C16H23N3O — CID 115748378

IUPACN-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNCc1cncc2ccccc12
InChIInChI=1S/C16H23N3O/c1-19(9-10-20-2)8-7-17-12-15-13-18-11-14-5-3-4-6-16(14)15/h3-6,11,13,17H,7-10,12H2,1-2H3
InChIKeyJZVFSMNYBIXQCY-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.90
Rot. Bonds8

About N-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine

N-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (PubChem CID 115748378) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
PubChem CID115748378
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
SMILESCOCCN(C)CCNCc1cncc2ccccc12
InChIInChI=1S/C16H23N3O/c1-19(9-10-20-2)8-7-17-12-15-13-18-11-14-5-3-4-6-16(14)15/h3-6,11,13,17H,7-10,12H2,1-2H3
InChIKeyJZVFSMNYBIXQCY-UHFFFAOYSA-N
XLogP1.90
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-indol-3-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843083
N-(1-benzothiophen-3-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843966
3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748161
N'-(2-methoxyethyl)-N'-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
CID 62843067
3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748569
N-[(2-ethoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62844288
N-[(2,3-dimethoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62844818
N-(isoquinolin-4-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 115748229
N'-(2-methoxyethyl)-N'-methyl-N-[(1-methylindazol-3-yl)methyl]ethane-1,2-diamine
CID 63001740
N'-(2-methoxyethyl)-N'-methyl-N-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine
CID 62844142
4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzene-1,3-diol
CID 62842890
N-(isoquinolin-4-ylmethyl)-5-methylhexan-1-amine
CID 115748477

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine (CID 115748378) is N-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is COCCN(C)CCNCc1cncc2ccccc12.
What is the InChIKey of N-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
The InChIKey is JZVFSMNYBIXQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-19(9-10-20-2)8-7-17-12-15-13-18-11-14-5-3-4-6-16(14)15/h3-6,11,13,17H,7-10,12H2,1-2H3.
What are the key properties of N-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine?
N-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine has a molecular weight of 273.38 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-4-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 115748378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).