N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine

C15H19ClN2O — CID 106542749

IUPACN-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine
SMILESCCC(C)(CCl)Nc1nccc2c(OC)cccc12
InChIInChI=1S/C15H19ClN2O/c1-4-15(2,10-16)18-14-12-6-5-7-13(19-3)11(12)8-9-17-14/h5-9H,4,10H2,1-3H3,(H,17,18)
InChIKeyAUANNBJFJBGGIG-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.06
Rot. Bonds5

About N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine

N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine (PubChem CID 106542749) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine
PubChem CID106542749
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC NameN-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine
SMILESCCC(C)(CCl)Nc1nccc2c(OC)cccc12
InChIInChI=1S/C15H19ClN2O/c1-4-15(2,10-16)18-14-12-6-5-7-13(19-3)11(12)8-9-17-14/h5-9H,4,10H2,1-3H3,(H,17,18)
InChIKeyAUANNBJFJBGGIG-UHFFFAOYSA-N
XLogP4.06
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.06
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

2-[(5-methoxyisoquinolin-1-yl)amino]-2-methylbutanoic acid
CID 106536335
N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
CID 106542642
5-methoxy-N-pentylisoquinolin-1-amine
CID 106537272
5-methoxy-N-pentan-3-ylisoquinolin-1-amine
CID 106537189
N-(2-ethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 106537643
N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 107389937
N-(5-chloropentan-2-yl)-5-methoxyisoquinolin-1-amine
CID 106542822
N-(1-chloro-3-methoxypropan-2-yl)-5-methoxyisoquinolin-1-amine
CID 114154936
N-but-3-enyl-5-methoxyisoquinolin-1-amine
CID 106539509
1-N-(5-methoxyisoquinolin-1-yl)-4,4-dimethylpentane-1,2-diamine
CID 107159175
N-[3-(chloromethyl)phenyl]-5-methoxyisoquinolin-1-amine
CID 106542683
N-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine
CID 106537400

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine?
The IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine (CID 106542749) is N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine is CCC(C)(CCl)Nc1nccc2c(OC)cccc12.
What is the InChIKey of N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine?
The InChIKey is AUANNBJFJBGGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-4-15(2,10-16)18-14-12-6-5-7-13(19-3)11(12)8-9-17-14/h5-9H,4,10H2,1-3H3,(H,17,18).
What are the key properties of N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine?
N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine has a molecular weight of 278.78 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylbutan-2-yl)-5-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106542749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).