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

C16H22N2O3 — CID 106539049

IUPAC2-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-1-ol
SMILESCOc1cc2ccnc(NC(CO)C(C)C)c2cc1OC
InChIInChI=1S/C16H22N2O3/c1-10(2)13(9-19)18-16-12-8-15(21-4)14(20-3)7-11(12)5-6-17-16/h5-8,10,13,19H,9H2,1-4H3,(H,17,18)
InChIKeyVQSVTSROVHBRHF-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.68
Rot. Bonds6

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

2-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-1-ol (PubChem CID 106539049) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-1-ol
PubChem CID106539049
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-1-ol
SMILESCOc1cc2ccnc(NC(CO)C(C)C)c2cc1OC
InChIInChI=1S/C16H22N2O3/c1-10(2)13(9-19)18-16-12-8-15(21-4)14(20-3)7-11(12)5-6-17-16/h5-8,10,13,19H,9H2,1-4H3,(H,17,18)
InChIKeyVQSVTSROVHBRHF-UHFFFAOYSA-N
XLogP2.68
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-2-methylbutan-1-ol
CID 106539656
3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol
CID 106539852
1-N-(6,7-dimethoxyisoquinolin-1-yl)propane-1,2-diamine
CID 106540624
(6,7-dimethoxyisoquinolin-1-yl)hydrazine
CID 103840464
1-[(6,7-dimethoxyisoquinolin-1-yl)amino]butan-2-ol
CID 106539720
6-methoxy-N-(2-methylpentan-3-yl)isoquinolin-1-amine
CID 106538043
N-(2,2-dimethylpropyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106537879
N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine
CID 106543452
2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea
CID 106539333
N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106543113
N-(3,4-dimethoxyphenyl)-6,7-dimethoxyisoquinolin-1-amine
CID 156575619
3-methoxy-N-(1-methoxy-3-methylbutan-2-yl)pyridin-2-amine
CID 115923095

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-1-ol (CID 106539049) is 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-1-ol is COc1cc2ccnc(NC(CO)C(C)C)c2cc1OC.
What is the InChIKey of 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-1-ol?
The InChIKey is VQSVTSROVHBRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(2)13(9-19)18-16-12-8-15(21-4)14(20-3)7-11(12)5-6-17-16/h5-8,10,13,19H,9H2,1-4H3,(H,17,18).
What are the key properties of 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-1-ol?
2-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-1-ol has a molecular weight of 290.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-1-ol is sourced from PubChem (CID 106539049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).