N-(2-chlorocycloheptyl)-7-methoxyisoquinolin-1-amine

C17H21ClN2O — CID 106543045

IUPACN-(2-chlorocycloheptyl)-7-methoxyisoquinolin-1-amine
SMILESCOc1ccc2ccnc(NC3CCCCCC3Cl)c2c1
InChIInChI=1S/C17H21ClN2O/c1-21-13-8-7-12-9-10-19-17(14(12)11-13)20-16-6-4-2-3-5-15(16)18/h7-11,15-16H,2-6H2,1H3,(H,19,20)
InChIKeyDGLIDMMVXNOQCV-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.60
Rot. Bonds3

About N-(2-chlorocycloheptyl)-7-methoxyisoquinolin-1-amine

N-(2-chlorocycloheptyl)-7-methoxyisoquinolin-1-amine (PubChem CID 106543045) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is N-(2-chlorocycloheptyl)-7-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(2-chlorocycloheptyl)-7-methoxyisoquinolin-1-amine
PubChem CID106543045
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC NameN-(2-chlorocycloheptyl)-7-methoxyisoquinolin-1-amine
SMILESCOc1ccc2ccnc(NC3CCCCCC3Cl)c2c1
InChIInChI=1S/C17H21ClN2O/c1-21-13-8-7-12-9-10-19-17(14(12)11-13)20-16-6-4-2-3-5-15(16)18/h7-11,15-16H,2-6H2,1H3,(H,19,20)
InChIKeyDGLIDMMVXNOQCV-UHFFFAOYSA-N
XLogP4.60
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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'}

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Related Compounds

N-[2-(aminomethyl)cyclopentyl]-7-methoxyisoquinolin-1-amine
CID 106540782
7-methoxy-N-(2-methyloxolan-3-yl)isoquinolin-1-amine
CID 106539264
N-(cyclopentylmethyl)-7-methoxyisoquinolin-1-amine
CID 106537491
N-(3-ethyl-2-methylcyclopentyl)-7-methoxyisoquinolin-1-amine
CID 106538857
N-cyclopentyl-6-methoxyisoquinolin-1-amine
CID 106537185
7-methoxy-N-(3-methylcyclobutyl)isoquinolin-1-amine
CID 106539528
7-methoxy-N-(3-methylcyclopentyl)isoquinolin-1-amine
CID 106539967
7-methoxy-N-(2,2,3,3-tetramethylcyclopropyl)isoquinolin-1-amine
CID 106539062
N-(3,3-dimethylcyclohexyl)-7-methoxyisoquinolin-1-amine
CID 106539197
7-methoxy-N-piperidin-1-ylisoquinolin-1-amine
CID 106539299
6-methoxy-N-(2-methylcyclopropyl)isoquinolin-1-amine
CID 106538375
N-(1-cyclopropylethyl)-7-methoxyisoquinolin-1-amine
CID 106537555

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorocycloheptyl)-7-methoxyisoquinolin-1-amine?
The IUPAC name of N-(2-chlorocycloheptyl)-7-methoxyisoquinolin-1-amine (CID 106543045) is N-(2-chlorocycloheptyl)-7-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(2-chlorocycloheptyl)-7-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(2-chlorocycloheptyl)-7-methoxyisoquinolin-1-amine is COc1ccc2ccnc(NC3CCCCCC3Cl)c2c1.
What is the InChIKey of N-(2-chlorocycloheptyl)-7-methoxyisoquinolin-1-amine?
The InChIKey is DGLIDMMVXNOQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-21-13-8-7-12-9-10-19-17(14(12)11-13)20-16-6-4-2-3-5-15(16)18/h7-11,15-16H,2-6H2,1H3,(H,19,20).
What are the key properties of N-(2-chlorocycloheptyl)-7-methoxyisoquinolin-1-amine?
N-(2-chlorocycloheptyl)-7-methoxyisoquinolin-1-amine has a molecular weight of 304.82 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorocycloheptyl)-7-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106543045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).