N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine

C15H19ClN2O — CID 106542820

IUPACN-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine
SMILESCOc1ccc2ccnc(NC(C)CCCCl)c2c1
InChIInChI=1S/C15H19ClN2O/c1-11(4-3-8-16)18-15-14-10-13(19-2)6-5-12(14)7-9-17-15/h5-7,9-11H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyHNTKSSUGPHTAGS-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.06
Rot. Bonds6

About N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine

N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine (PubChem CID 106542820) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine
PubChem CID106542820
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC NameN-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine
SMILESCOc1ccc2ccnc(NC(C)CCCCl)c2c1
InChIInChI=1S/C15H19ClN2O/c1-11(4-3-8-16)18-15-14-10-13(19-2)6-5-12(14)7-9-17-15/h5-7,9-11H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyHNTKSSUGPHTAGS-UHFFFAOYSA-N
XLogP4.06
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

4-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine
CID 106543464
N-(4-chlorobutan-2-yl)-6-methoxyisoquinolin-1-amine
CID 106543022
7-methoxy-N-(3-methylbutan-2-yl)isoquinolin-1-amine
CID 106537442
N-(5-chloropentan-2-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106542823
N-(3-chloro-2-methylpropyl)-7-methoxyisoquinolin-1-amine
CID 106542770
N-(1-cyclopropylethyl)-7-methoxyisoquinolin-1-amine
CID 106537555
1-N-(7-methoxyisoquinolin-1-yl)pentane-1,4-diamine
CID 106127613
7-methoxy-N-(1-thiophen-3-ylpropan-2-yl)isoquinolin-1-amine
CID 106538064
N-butan-2-yl-6-methoxyisoquinolin-1-amine
CID 106537166
N-(5-chloropentan-2-yl)-5-methoxyisoquinolin-1-amine
CID 106542822
6-methoxy-N-(4-methylpentan-2-yl)isoquinolin-1-amine
CID 106537504
2-N-(7-methoxyisoquinolin-1-yl)-4-methylpentane-1,2-diamine
CID 106540646

Frequently Asked Questions

What is the IUPAC name of N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine?
The IUPAC name of N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine (CID 106542820) is N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine?
The canonical SMILES for N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine is COc1ccc2ccnc(NC(C)CCCCl)c2c1.
What is the InChIKey of N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine?
The InChIKey is HNTKSSUGPHTAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-11(4-3-8-16)18-15-14-10-13(19-2)6-5-12(14)7-9-17-15/h5-7,9-11H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine?
N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine has a molecular weight of 278.78 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropentan-2-yl)-7-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106542820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).