1-[[(8-aminoisoquinolin-5-yl)amino]methyl]-4-methylcyclohexan-1-ol

C17H23N3O — CID 65115683

IUPAC1-[[(8-aminoisoquinolin-5-yl)amino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNc2ccc(N)c3cnccc23)CC1
InChIInChI=1S/C17H23N3O/c1-12-4-7-17(21,8-5-12)11-20-16-3-2-15(18)14-10-19-9-6-13(14)16/h2-3,6,9-10,12,20-21H,4-5,7-8,11,18H2,1H3
InChIKeyMBJBYXDXJDGSKQ-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.17
Rot. Bonds3

About 1-[[(8-aminoisoquinolin-5-yl)amino]methyl]-4-methylcyclohexan-1-ol

1-[[(8-aminoisoquinolin-5-yl)amino]methyl]-4-methylcyclohexan-1-ol (PubChem CID 65115683) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[[(8-aminoisoquinolin-5-yl)amino]methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(8-aminoisoquinolin-5-yl)amino]methyl]-4-methylcyclohexan-1-ol
PubChem CID65115683
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-[[(8-aminoisoquinolin-5-yl)amino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNc2ccc(N)c3cnccc23)CC1
InChIInChI=1S/C17H23N3O/c1-12-4-7-17(21,8-5-12)11-20-16-3-2-15(18)14-10-19-9-6-13(14)16/h2-3,6,9-10,12,20-21H,4-5,7-8,11,18H2,1H3
InChIKeyMBJBYXDXJDGSKQ-UHFFFAOYSA-N
XLogP3.17
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(8-aminoisoquinolin-5-yl)amino]methyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[[(8-aminoisoquinolin-5-yl)amino]methyl]-4-methylcyclohexan-1-ol (CID 65115683) is 1-[[(8-aminoisoquinolin-5-yl)amino]methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[(8-aminoisoquinolin-5-yl)amino]methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[(8-aminoisoquinolin-5-yl)amino]methyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(CNc2ccc(N)c3cnccc23)CC1.
What is the InChIKey of 1-[[(8-aminoisoquinolin-5-yl)amino]methyl]-4-methylcyclohexan-1-ol?
The InChIKey is MBJBYXDXJDGSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12-4-7-17(21,8-5-12)11-20-16-3-2-15(18)14-10-19-9-6-13(14)16/h2-3,6,9-10,12,20-21H,4-5,7-8,11,18H2,1H3.
What are the key properties of 1-[[(8-aminoisoquinolin-5-yl)amino]methyl]-4-methylcyclohexan-1-ol?
1-[[(8-aminoisoquinolin-5-yl)amino]methyl]-4-methylcyclohexan-1-ol has a molecular weight of 285.39 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(8-aminoisoquinolin-5-yl)amino]methyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 65115683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).