N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine

C17H23ClN2O — CID 107156112

IUPACN-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine
SMILESCOc1ccc2ccnc(NCC(Cl)CC(C)(C)C)c2c1
InChIInChI=1S/C17H23ClN2O/c1-17(2,3)10-13(18)11-20-16-15-9-14(21-4)6-5-12(15)7-8-19-16/h5-9,13H,10-11H2,1-4H3,(H,19,20)
InChIKeyQCGGTBMEZCNSGS-UHFFFAOYSA-N
MW306.84 g/mol
LogP4.70
Rot. Bonds5

About N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine

N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine (PubChem CID 107156112) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine
PubChem CID107156112
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC NameN-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine
SMILESCOc1ccc2ccnc(NCC(Cl)CC(C)(C)C)c2c1
InChIInChI=1S/C17H23ClN2O/c1-17(2,3)10-13(18)11-20-16-15-9-14(21-4)6-5-12(15)7-8-19-16/h5-9,13H,10-11H2,1-4H3,(H,19,20)
InChIKeyQCGGTBMEZCNSGS-UHFFFAOYSA-N
XLogP4.70
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.70
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-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine
CID 106542770
N-(2,3-dimethylbutyl)-7-methoxyisoquinolin-1-amine
CID 106538802
1-N-(6-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine
CID 107159174
N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
CID 106542661
7-methoxy-N-(2-methylsulfinylpropyl)isoquinolin-1-amine
CID 106539651
2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]-3-methylbutanoic acid
CID 106536242
3-ethyl-1-[(7-methoxyisoquinolin-1-yl)amino]pentan-2-ol
CID 106287689
N-(2-chloroprop-2-enyl)-7-methoxyisoquinolin-1-amine
CID 106539492
7-methoxy-N-(3-methylpentan-3-yl)isoquinolin-1-amine
CID 106329434
N-(2-chlorobutyl)-6,7-dimethoxyisoquinolin-1-amine
CID 106543113
1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine
CID 106127613
7-methoxy-N-(3-methylbutan-2-yl)isoquinolin-1-amine
CID 106537442

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine?
The IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine (CID 107156112) is N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine is COc1ccc2ccnc(NCC(Cl)CC(C)(C)C)c2c1.
What is the InChIKey of N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine?
The InChIKey is QCGGTBMEZCNSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-17(2,3)10-13(18)11-20-16-15-9-14(21-4)6-5-12(15)7-8-19-16/h5-9,13H,10-11H2,1-4H3,(H,19,20).
What are the key properties of N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine?
N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine has a molecular weight of 306.84 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,4-dimethylpentyl)-7-methoxyisoquinolin-1-amine is sourced from PubChem (CID 107156112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).