N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine

C16H21ClN2O — CID 106542718

IUPACN-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine
SMILESCOc1ccc2c(NC(CCl)CC(C)C)nccc2c1
InChIInChI=1S/C16H21ClN2O/c1-11(2)8-13(10-17)19-16-15-5-4-14(20-3)9-12(15)6-7-18-16/h4-7,9,11,13H,8,10H2,1-3H3,(H,18,19)
InChIKeyVQZFZDWSOGXCMG-UHFFFAOYSA-N
MW292.81 g/mol
LogP4.31
Rot. Bonds6

About N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine

N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine (PubChem CID 106542718) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine
PubChem CID106542718
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine
SMILESCOc1ccc2c(NC(CCl)CC(C)C)nccc2c1
InChIInChI=1S/C16H21ClN2O/c1-11(2)8-13(10-17)19-16-15-5-4-14(20-3)9-12(15)6-7-18-16/h4-7,9,11,13H,8,10H2,1-3H3,(H,18,19)
InChIKeyVQZFZDWSOGXCMG-UHFFFAOYSA-N
XLogP4.31
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 54.31
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

6-methoxy-N-(4-methylpentan-2-yl)isoquinolin-1-amine
CID 106537504
N-(4-chloro-3-methylbutan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543101
N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543022
2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine
CID 106540646
2-N-(6-methoxyisoquinolin-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 106539278
N-butan-2-yl-6-methoxyisoquinolin-1-amine
CID 106537166
N-(4-bromopentan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543031
6-methoxy-N-(2-methylpentan-3-yl)isoquinolin-1-amine
CID 106538043
N-(2-chloropropyl)-6-methoxyisoquinolin-1-amine
CID 106542661
3-[(6-methoxyisoquinolin-1-yl)amino]pentanoic acid
CID 106536432
N-[2-(2-chloroethoxy)ethyl]-6-methoxyisoquinolin-1-amine
CID 106542673
7-methoxy-N-(3-methylbutan-2-yl)isoquinolin-1-amine
CID 106537442

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine (CID 106542718) is N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine is COc1ccc2c(NC(CCl)CC(C)C)nccc2c1.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine?
The InChIKey is VQZFZDWSOGXCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-11(2)8-13(10-17)19-16-15-5-4-14(20-3)9-12(15)6-7-18-16/h4-7,9,11,13H,8,10H2,1-3H3,(H,18,19).
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine?
N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine has a molecular weight of 292.81 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-2-yl)-6-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106542718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).