N-[1-(chloromethyl)cyclohexyl]-5-methoxyisoquinolin-1-amine

C17H21ClN2O — CID 106542747

IUPACN-[1-(chloromethyl)cyclohexyl]-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(NC3(CCl)CCCCC3)nccc12
InChIInChI=1S/C17H21ClN2O/c1-21-15-7-5-6-14-13(15)8-11-19-16(14)20-17(12-18)9-3-2-4-10-17/h5-8,11H,2-4,9-10,12H2,1H3,(H,19,20)
InChIKeyWRYUCWVDDQTFJC-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.60
Rot. Bonds4

About N-[1-(chloromethyl)cyclohexyl]-5-methoxyisoquinolin-1-amine

N-[1-(chloromethyl)cyclohexyl]-5-methoxyisoquinolin-1-amine (PubChem CID 106542747) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclohexyl]-5-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclohexyl]-5-methoxyisoquinolin-1-amine
PubChem CID106542747
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC NameN-[1-(chloromethyl)cyclohexyl]-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(NC3(CCl)CCCCC3)nccc12
InChIInChI=1S/C17H21ClN2O/c1-21-15-7-5-6-14-13(15)8-11-19-16(14)20-17(12-18)9-3-2-4-10-17/h5-8,11H,2-4,9-10,12H2,1H3,(H,19,20)
InChIKeyWRYUCWVDDQTFJC-UHFFFAOYSA-N
XLogP4.60
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(chloromethyl)cyclohexyl]-5-methoxyisoquinolin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)cyclohexyl]-5-methoxyisoquinolin-1-amine?
The IUPAC name of N-[1-(chloromethyl)cyclohexyl]-5-methoxyisoquinolin-1-amine (CID 106542747) is N-[1-(chloromethyl)cyclohexyl]-5-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-[1-(chloromethyl)cyclohexyl]-5-methoxyisoquinolin-1-amine?
The canonical SMILES for N-[1-(chloromethyl)cyclohexyl]-5-methoxyisoquinolin-1-amine is COc1cccc2c(NC3(CCl)CCCCC3)nccc12.
What is the InChIKey of N-[1-(chloromethyl)cyclohexyl]-5-methoxyisoquinolin-1-amine?
The InChIKey is WRYUCWVDDQTFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-21-15-7-5-6-14-13(15)8-11-19-16(14)20-17(12-18)9-3-2-4-10-17/h5-8,11H,2-4,9-10,12H2,1H3,(H,19,20).
What are the key properties of N-[1-(chloromethyl)cyclohexyl]-5-methoxyisoquinolin-1-amine?
N-[1-(chloromethyl)cyclohexyl]-5-methoxyisoquinolin-1-amine has a molecular weight of 304.82 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclohexyl]-5-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106542747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).