1-[(3-chloro-2-methylbutan-2-yl)amino]isoquinolin-7-ol

C14H17ClN2O — CID 106543172

IUPAC1-[(3-chloro-2-methylbutan-2-yl)amino]isoquinolin-7-ol
SMILESCC(Cl)C(C)(C)Nc1nccc2ccc(O)cc12
InChIInChI=1S/C14H17ClN2O/c1-9(15)14(2,3)17-13-12-8-11(18)5-4-10(12)6-7-16-13/h4-9,18H,1-3H3,(H,16,17)
InChIKeySFHVUQGSCVTIMM-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.76
Rot. Bonds3

About 1-[(3-chloro-2-methylbutan-2-yl)amino]isoquinolin-7-ol

1-[(3-chloro-2-methylbutan-2-yl)amino]isoquinolin-7-ol (PubChem CID 106543172) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 1-[(3-chloro-2-methylbutan-2-yl)amino]isoquinolin-7-ol.

Molecular Properties

Compound Name1-[(3-chloro-2-methylbutan-2-yl)amino]isoquinolin-7-ol
PubChem CID106543172
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name1-[(3-chloro-2-methylbutan-2-yl)amino]isoquinolin-7-ol
SMILESCC(Cl)C(C)(C)Nc1nccc2ccc(O)cc12
InChIInChI=1S/C14H17ClN2O/c1-9(15)14(2,3)17-13-12-8-11(18)5-4-10(12)6-7-16-13/h4-9,18H,1-3H3,(H,16,17)
InChIKeySFHVUQGSCVTIMM-UHFFFAOYSA-N
XLogP3.76
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-methylbutan-2-yl)amino]isoquinolin-7-ol?
The IUPAC name of 1-[(3-chloro-2-methylbutan-2-yl)amino]isoquinolin-7-ol (CID 106543172) is 1-[(3-chloro-2-methylbutan-2-yl)amino]isoquinolin-7-ol.
What is the SMILES notation for 1-[(3-chloro-2-methylbutan-2-yl)amino]isoquinolin-7-ol?
The canonical SMILES for 1-[(3-chloro-2-methylbutan-2-yl)amino]isoquinolin-7-ol is CC(Cl)C(C)(C)Nc1nccc2ccc(O)cc12.
What is the InChIKey of 1-[(3-chloro-2-methylbutan-2-yl)amino]isoquinolin-7-ol?
The InChIKey is SFHVUQGSCVTIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-9(15)14(2,3)17-13-12-8-11(18)5-4-10(12)6-7-16-13/h4-9,18H,1-3H3,(H,16,17).
What are the key properties of 1-[(3-chloro-2-methylbutan-2-yl)amino]isoquinolin-7-ol?
1-[(3-chloro-2-methylbutan-2-yl)amino]isoquinolin-7-ol has a molecular weight of 264.76 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-methylbutan-2-yl)amino]isoquinolin-7-ol is sourced from PubChem (CID 106543172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).