1-N-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine

C17H25N3O — CID 107159175

IUPAC1-N-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine
SMILESCOc1cccc2c(NCC(N)CC(C)(C)C)nccc12
InChIInChI=1S/C17H25N3O/c1-17(2,3)10-12(18)11-20-16-14-6-5-7-15(21-4)13(14)8-9-19-16/h5-9,12H,10-11,18H2,1-4H3,(H,19,20)
InChIKeyXVGJSYLWBIURPL-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.42
Rot. Bonds5

About 1-N-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine

1-N-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine (PubChem CID 107159175) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-N-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine.

Molecular Properties

Compound Name1-N-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine
PubChem CID107159175
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-N-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine
SMILESCOc1cccc2c(NCC(N)CC(C)(C)C)nccc12
InChIInChI=1S/C17H25N3O/c1-17(2,3)10-12(18)11-20-16-14-6-5-7-15(21-4)13(14)8-9-19-16/h5-9,12H,10-11,18H2,1-4H3,(H,19,20)
InChIKeyXVGJSYLWBIURPL-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

N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 107389937
1-cyclopropyl-N'-(5-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106540945
5-methoxy-N-(2-methylsulfinylpropyl)isoquinolin-1-amine
CID 106539648
1-[(5-methoxyisoquinolin-1-yl)amino]-2,4-dimethylpentan-2-ol
CID 106539007
1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine
CID 107159174
N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
CID 106542642
4,4-dimethyl-1-N-(3-propoxy-2-pyridinyl)pentane-1,2-diamine
CID 107159121
5-methoxy-N-pentylisoquinolin-1-amine
CID 106537272
N-[(4-aminocyclohexyl)methyl]-5-methoxyisoquinolin-1-amine
CID 106128982
5-methoxy-N-pentan-3-ylisoquinolin-1-amine
CID 106537189
N-(2-ethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 106537643
N-but-3-enyl-5-methoxyisoquinolin-1-amine
CID 106539509

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine?
The IUPAC name of 1-N-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine (CID 107159175) is 1-N-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine.
What is the SMILES notation for 1-N-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine?
The canonical SMILES for 1-N-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine is COc1cccc2c(NCC(N)CC(C)(C)C)nccc12.
What is the InChIKey of 1-N-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine?
The InChIKey is XVGJSYLWBIURPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-17(2,3)10-12(18)11-20-16-14-6-5-7-15(21-4)13(14)8-9-19-16/h5-9,12H,10-11,18H2,1-4H3,(H,19,20).
What are the key properties of 1-N-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine?
1-N-(5-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-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine is sourced from PubChem (CID 107159175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).