1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine

C15H21N3O — CID 106540710

IUPAC1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine
SMILESCOc1ccc2c(NCC(N)C(C)C)nccc2c1
InChIInChI=1S/C15H21N3O/c1-10(2)14(16)9-18-15-13-5-4-12(19-3)8-11(13)6-7-17-15/h4-8,10,14H,9,16H2,1-3H3,(H,17,18)
InChIKeyCQXATYFJLZYKMG-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.64
Rot. Bonds5

About 1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine

1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine (PubChem CID 106540710) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine
PubChem CID106540710
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine
SMILESCOc1ccc2c(NCC(N)C(C)C)nccc2c1
InChIInChI=1S/C15H21N3O/c1-10(2)14(16)9-18-15-13-5-4-12(19-3)8-11(13)6-7-17-15/h4-8,10,14H,9,16H2,1-3H3,(H,17,18)
InChIKeyCQXATYFJLZYKMG-UHFFFAOYSA-N
XLogP2.64
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
CID 106542661
1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine
CID 107159174
N-(2-ethylbutyl)-6-methoxyisoquinolin-1-amine
CID 106539875
N-(2,3-dimethylbutyl)-7-methoxyisoquinolin-1-amine
CID 106538802
3-[[(6-methoxyisoquinolin-1-yl)amino]methyl]pentan-1-ol
CID 106539125
6-methoxy-N-(2-methylpentan-3-yl)isoquinolin-1-amine
CID 106538043
N-butan-2-yl-6-methoxyisoquinolin-1-amine
CID 106537166
1-[(6-methoxyisoquinolin-1-yl)amino]-2,4-dimethylpentan-2-ol
CID 106539008
6-methoxy-N-(4-methylpentan-2-yl)isoquinolin-1-amine
CID 106537504
N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine
CID 106542770
2-N-(6-methoxyisoquinolin-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 106539278
1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine
CID 106127613

Frequently Asked Questions

What is the IUPAC name of 1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine?
The IUPAC name of 1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine (CID 106540710) is 1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine.
What is the SMILES notation for 1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine?
The canonical SMILES for 1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine is COc1ccc2c(NCC(N)C(C)C)nccc2c1.
What is the InChIKey of 1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine?
The InChIKey is CQXATYFJLZYKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-10(2)14(16)9-18-15-13-5-4-12(19-3)8-11(13)6-7-17-15/h4-8,10,14H,9,16H2,1-3H3,(H,17,18).
What are the key properties of 1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine?
1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine has a molecular weight of 259.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine is sourced from PubChem (CID 106540710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).