N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine

C17H24N2O — CID 62292556

IUPACN-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine
SMILESCCCNCc1cc2ccccc2c(OC(C)(C)C)n1
InChIInChI=1S/C17H24N2O/c1-5-10-18-12-14-11-13-8-6-7-9-15(13)16(19-14)20-17(2,3)4/h6-9,11,18H,5,10,12H2,1-4H3
InChIKeyXNXDLZKDVMBZPV-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.91
Rot. Bonds5

About N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine

N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine (PubChem CID 62292556) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine
PubChem CID62292556
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC NameN-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine
SMILESCCCNCc1cc2ccccc2c(OC(C)(C)C)n1
InChIInChI=1S/C17H24N2O/c1-5-10-18-12-14-11-13-8-6-7-9-15(13)16(19-14)20-17(2,3)4/h6-9,11,18H,5,10,12H2,1-4H3
InChIKeyXNXDLZKDVMBZPV-UHFFFAOYSA-N
XLogP3.91
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine
CID 62292555
N-[[1-(3-methoxypropoxy)isoquinolin-3-yl]methyl]propan-1-amine
CID 62288617
N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine
CID 114470589
N-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine
CID 62286096
N-[(1-morpholin-4-ylisoquinolin-3-yl)methyl]propan-1-amine
CID 62285237
2-methyl-N-[(1-propoxyisoquinolin-3-yl)methyl]propan-1-amine
CID 62290073
N-ethyl-3-(ethylaminomethyl)isoquinolin-1-amine
CID 113378121
N-[(1-ethoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine
CID 62292089
N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine
CID 114470490
N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine
CID 79112680
N-[[1-(2-cyclopropylethoxy)isoquinolin-3-yl]methyl]ethanamine
CID 106205344
N-(cyclopropylmethyl)-N-methyl-3-(propylaminomethyl)isoquinolin-1-amine
CID 62282803

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine (CID 62292556) is N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine is CCCNCc1cc2ccccc2c(OC(C)(C)C)n1.
What is the InChIKey of N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine?
The InChIKey is XNXDLZKDVMBZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-5-10-18-12-14-11-13-8-6-7-9-15(13)16(19-14)20-17(2,3)4/h6-9,11,18H,5,10,12H2,1-4H3.
What are the key properties of N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine?
N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine has a molecular weight of 272.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 62292556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).