3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol

C16H22N2O3 — CID 106539852

IUPAC3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol
SMILESCOc1cc2ccnc(NC(C)(C)C(C)O)c2cc1OC
InChIInChI=1S/C16H22N2O3/c1-10(19)16(2,3)18-15-12-9-14(21-5)13(20-4)8-11(12)6-7-17-15/h6-10,19H,1-5H3,(H,17,18)
InChIKeyXLFJVIBAHYXPCD-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.82
Rot. Bonds5

About 3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol

3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol (PubChem CID 106539852) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol
PubChem CID106539852
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol
SMILESCOc1cc2ccnc(NC(C)(C)C(C)O)c2cc1OC
InChIInChI=1S/C16H22N2O3/c1-10(19)16(2,3)18-15-12-9-14(21-5)13(20-4)8-11(12)6-7-17-15/h6-10,19H,1-5H3,(H,17,18)
InChIKeyXLFJVIBAHYXPCD-UHFFFAOYSA-N
XLogP2.82
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6,7-dimethoxyisoquinolin-1-yl)amino]butan-2-ol
CID 106539720
N-(2,2-dimethylpropyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106537879
1-N-(6,7-dimethoxyisoquinolin-1-yl)propane-1,2-diamine
CID 106540624
(6,7-dimethoxyisoquinolin-1-yl)hydrazine
CID 103840464
2-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-1-ol
CID 106539049
3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-2-methylbutan-1-ol
CID 106539656
2-(6,7-dimethoxyisoquinolin-1-yl)propan-2-amine
CID 116995177
1-N-(6,7-dimethoxyisoquinolin-1-yl)pentane-1,2-diamine
CID 106543554
N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine
CID 106543452
N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106543113
N-(3,4-dimethoxyphenyl)-6,7-dimethoxyisoquinolin-1-amine
CID 156575619
N'-(6,7-dimethoxyisoquinolin-1-yl)-2,2-difluoropropane-1,3-diamine
CID 106541100

Frequently Asked Questions

What is the IUPAC name of 3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol?
The IUPAC name of 3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol (CID 106539852) is 3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol.
What is the SMILES notation for 3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol?
The canonical SMILES for 3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol is COc1cc2ccnc(NC(C)(C)C(C)O)c2cc1OC.
What is the InChIKey of 3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol?
The InChIKey is XLFJVIBAHYXPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(19)16(2,3)18-15-12-9-14(21-5)13(20-4)8-11(12)6-7-17-15/h6-10,19H,1-5H3,(H,17,18).
What are the key properties of 3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol?
3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol has a molecular weight of 290.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol is sourced from PubChem (CID 106539852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).