1-[[1-(chloromethyl)-4-methylcyclohexyl]amino]isoquinolin-7-ol

C17H21ClN2O — CID 106542756

IUPAC1-[[1-(chloromethyl)-4-methylcyclohexyl]amino]isoquinolin-7-ol
SMILESCC1CCC(CCl)(Nc2nccc3ccc(O)cc23)CC1
InChIInChI=1S/C17H21ClN2O/c1-12-4-7-17(11-18,8-5-12)20-16-15-10-14(21)3-2-13(15)6-9-19-16/h2-3,6,9-10,12,21H,4-5,7-8,11H2,1H3,(H,19,20)
InChIKeyUWPLPYMWQIIEER-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.54
Rot. Bonds3

About 1-[[1-(chloromethyl)-4-methylcyclohexyl]amino]isoquinolin-7-ol

1-[[1-(chloromethyl)-4-methylcyclohexyl]amino]isoquinolin-7-ol (PubChem CID 106542756) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 1-[[1-(chloromethyl)-4-methylcyclohexyl]amino]isoquinolin-7-ol.

Molecular Properties

Compound Name1-[[1-(chloromethyl)-4-methylcyclohexyl]amino]isoquinolin-7-ol
PubChem CID106542756
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name1-[[1-(chloromethyl)-4-methylcyclohexyl]amino]isoquinolin-7-ol
SMILESCC1CCC(CCl)(Nc2nccc3ccc(O)cc23)CC1
InChIInChI=1S/C17H21ClN2O/c1-12-4-7-17(11-18,8-5-12)20-16-15-10-14(21)3-2-13(15)6-9-19-16/h2-3,6,9-10,12,21H,4-5,7-8,11H2,1H3,(H,19,20)
InChIKeyUWPLPYMWQIIEER-UHFFFAOYSA-N
XLogP4.54
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.54
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-[[1-(chloromethyl)-4-methylcyclohexyl]amino]isoquinolin-7-ol?
The IUPAC name of 1-[[1-(chloromethyl)-4-methylcyclohexyl]amino]isoquinolin-7-ol (CID 106542756) is 1-[[1-(chloromethyl)-4-methylcyclohexyl]amino]isoquinolin-7-ol.
What is the SMILES notation for 1-[[1-(chloromethyl)-4-methylcyclohexyl]amino]isoquinolin-7-ol?
The canonical SMILES for 1-[[1-(chloromethyl)-4-methylcyclohexyl]amino]isoquinolin-7-ol is CC1CCC(CCl)(Nc2nccc3ccc(O)cc23)CC1.
What is the InChIKey of 1-[[1-(chloromethyl)-4-methylcyclohexyl]amino]isoquinolin-7-ol?
The InChIKey is UWPLPYMWQIIEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-12-4-7-17(11-18,8-5-12)20-16-15-10-14(21)3-2-13(15)6-9-19-16/h2-3,6,9-10,12,21H,4-5,7-8,11H2,1H3,(H,19,20).
What are the key properties of 1-[[1-(chloromethyl)-4-methylcyclohexyl]amino]isoquinolin-7-ol?
1-[[1-(chloromethyl)-4-methylcyclohexyl]amino]isoquinolin-7-ol has a molecular weight of 304.82 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(chloromethyl)-4-methylcyclohexyl]amino]isoquinolin-7-ol is sourced from PubChem (CID 106542756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).