1-(2,2-dimethylheptylamino)isoquinolin-7-ol

C18H26N2O — CID 106539127

IUPAC1-(2,2-dimethylheptylamino)isoquinolin-7-ol
SMILESCCCCCC(C)(C)CNc1nccc2ccc(O)cc12
InChIInChI=1S/C18H26N2O/c1-4-5-6-10-18(2,3)13-20-17-16-12-15(21)8-7-14(16)9-11-19-17/h7-9,11-12,21H,4-6,10,13H2,1-3H3,(H,19,20)
InChIKeyJNPXFVZVYCJPOU-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.96
Rot. Bonds7

About 1-(2,2-dimethylheptylamino)isoquinolin-7-ol

1-(2,2-dimethylheptylamino)isoquinolin-7-ol (PubChem CID 106539127) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-(2,2-dimethylheptylamino)isoquinolin-7-ol.

Molecular Properties

Compound Name1-(2,2-dimethylheptylamino)isoquinolin-7-ol
PubChem CID106539127
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-(2,2-dimethylheptylamino)isoquinolin-7-ol
SMILESCCCCCC(C)(C)CNc1nccc2ccc(O)cc12
InChIInChI=1S/C18H26N2O/c1-4-5-6-10-18(2,3)13-20-17-16-12-15(21)8-7-14(16)9-11-19-17/h7-9,11-12,21H,4-6,10,13H2,1-3H3,(H,19,20)
InChIKeyJNPXFVZVYCJPOU-UHFFFAOYSA-N
XLogP4.96
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylheptylamino)isoquinolin-7-ol?
The IUPAC name of 1-(2,2-dimethylheptylamino)isoquinolin-7-ol (CID 106539127) is 1-(2,2-dimethylheptylamino)isoquinolin-7-ol.
What is the SMILES notation for 1-(2,2-dimethylheptylamino)isoquinolin-7-ol?
The canonical SMILES for 1-(2,2-dimethylheptylamino)isoquinolin-7-ol is CCCCCC(C)(C)CNc1nccc2ccc(O)cc12.
What is the InChIKey of 1-(2,2-dimethylheptylamino)isoquinolin-7-ol?
The InChIKey is JNPXFVZVYCJPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-4-5-6-10-18(2,3)13-20-17-16-12-15(21)8-7-14(16)9-11-19-17/h7-9,11-12,21H,4-6,10,13H2,1-3H3,(H,19,20).
What are the key properties of 1-(2,2-dimethylheptylamino)isoquinolin-7-ol?
1-(2,2-dimethylheptylamino)isoquinolin-7-ol has a molecular weight of 286.42 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylheptylamino)isoquinolin-7-ol is sourced from PubChem (CID 106539127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).