N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine

C16H23N3O2 — CID 106543452

IUPACN-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine
SMILESCOc1cc2ccnc(NCC(C)CCN)c2cc1OC
InChIInChI=1S/C16H23N3O2/c1-11(4-6-17)10-19-16-13-9-15(21-3)14(20-2)8-12(13)5-7-18-16/h5,7-9,11H,4,6,10,17H2,1-3H3,(H,18,19)
InChIKeyYLIBUIWTYJMGHV-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.65
Rot. Bonds7

About N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine

N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine (PubChem CID 106543452) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine
PubChem CID106543452
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine
SMILESCOc1cc2ccnc(NCC(C)CCN)c2cc1OC
InChIInChI=1S/C16H23N3O2/c1-11(4-6-17)10-19-16-13-9-15(21-3)14(20-2)8-12(13)5-7-18-16/h5,7-9,11H,4,6,10,17H2,1-3H3,(H,18,19)
InChIKeyYLIBUIWTYJMGHV-UHFFFAOYSA-N
XLogP2.65
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(6,7-dimethoxyisoquinolin-1-yl)propane-1,2-diamine
CID 106540624
1-N-(6,7-dimethoxyisoquinolin-1-yl)pentane-1,2-diamine
CID 106543554
N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106543113
1-[(6,7-dimethoxyisoquinolin-1-yl)amino]butan-2-ol
CID 106539720
N-(2,2-dimethylpropyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106537879
(6,7-dimethoxyisoquinolin-1-yl)hydrazine
CID 103840464
N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine
CID 106541100
3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol
CID 106539852
2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea
CID 106539333
N-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine
CID 114987378
N-(4-methoxypyrimidin-2-yl)-2-methylbutane-1,4-diamine
CID 66089762
N-(5-bromoisoquinolin-1-yl)-2-methylbutane-1,4-diamine
CID 106543454

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine?
The IUPAC name of N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine (CID 106543452) is N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine.
What is the SMILES notation for N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine?
The canonical SMILES for N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine is COc1cc2ccnc(NCC(C)CCN)c2cc1OC.
What is the InChIKey of N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine?
The InChIKey is YLIBUIWTYJMGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11(4-6-17)10-19-16-13-9-15(21-3)14(20-2)8-12(13)5-7-18-16/h5,7-9,11H,4,6,10,17H2,1-3H3,(H,18,19).
What are the key properties of N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine?
N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine has a molecular weight of 289.38 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine is sourced from PubChem (CID 106543452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).