1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine

C17H25N3O — CID 107159174

IUPAC1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine
SMILESCOc1ccc2c(NCC(N)CC(C)(C)C)nccc2c1
InChIInChI=1S/C17H25N3O/c1-17(2,3)10-13(18)11-20-16-15-6-5-14(21-4)9-12(15)7-8-19-16/h5-9,13H,10-11,18H2,1-4H3,(H,19,20)
InChIKeyPHJQRKSWTJVUEW-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.42
Rot. Bonds5

About 1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine

1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine (PubChem CID 107159174) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine.

Molecular Properties

Compound Name1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine
PubChem CID107159174
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine
SMILESCOc1ccc2c(NCC(N)CC(C)(C)C)nccc2c1
InChIInChI=1S/C17H25N3O/c1-17(2,3)10-13(18)11-20-16-15-6-5-14(21-4)9-12(15)7-8-19-16/h5-9,13H,10-11,18H2,1-4H3,(H,19,20)
InChIKeyPHJQRKSWTJVUEW-UHFFFAOYSA-N
XLogP3.42
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(6-methoxyisoquinolin-1-yl)-3-methylbutane-1,2-diamine
CID 106540710
N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
CID 106542661
N-(2-ethylbutyl)-6-methoxyisoquinolin-1-amine
CID 106539875
N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine
CID 107156112
1-[(6-methoxyisoquinolin-1-yl)amino]-2,4-dimethylpentan-2-ol
CID 106539008
3-[[(6-methoxyisoquinolin-1-yl)amino]methyl]pentan-1-ol
CID 106539125
1-N-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine
CID 107159175
1-[(6-methoxyisoquinolin-1-yl)amino]pentan-3-ol
CID 106539773
1-[(6-methoxyisoquinolin-1-yl)amino]-2-methylpentan-2-ol
CID 106290621
N-(2,3-dimethylbutyl)-7-methoxyisoquinolin-1-amine
CID 106538802
N-butan-2-yl-6-methoxyisoquinolin-1-amine
CID 106537166
N-(6-methoxyisoquinolin-1-yl)-N',N'-dimethylbutane-1,4-diamine
CID 106538289

Frequently Asked Questions

What is the IUPAC name of 1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine?
The IUPAC name of 1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine (CID 107159174) is 1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine.
What is the SMILES notation for 1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine?
The canonical SMILES for 1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine is COc1ccc2c(NCC(N)CC(C)(C)C)nccc2c1.
What is the InChIKey of 1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine?
The InChIKey is PHJQRKSWTJVUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-17(2,3)10-13(18)11-20-16-15-6-5-14(21-4)9-12(15)7-8-19-16/h5-9,13H,10-11,18H2,1-4H3,(H,19,20).
What are the key properties of 1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine?
1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine has a molecular weight of 287.41 g/mol, XLogP of 3.42, 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)-4,4-dimethylpentane-1,2-diamine is sourced from PubChem (CID 107159174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).