N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine

C17H22N2O — CID 114470490

IUPACN-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine
SMILESC=C(C)CCOc1nc(CNCC)cc2ccccc12
InChIInChI=1S/C17H22N2O/c1-4-18-12-15-11-14-7-5-6-8-16(14)17(19-15)20-10-9-13(2)3/h5-8,11,18H,2,4,9-10,12H2,1,3H3
InChIKeyNDWMYBKCXQICJX-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.69
Rot. Bonds7

About N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine

N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine (PubChem CID 114470490) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine
PubChem CID114470490
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC NameN-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine
SMILESC=C(C)CCOc1nc(CNCC)cc2ccccc12
InChIInChI=1S/C17H22N2O/c1-4-18-12-15-11-14-7-5-6-8-16(14)17(19-15)20-10-9-13(2)3/h5-8,11,18H,2,4,9-10,12H2,1,3H3
InChIKeyNDWMYBKCXQICJX-UHFFFAOYSA-N
XLogP3.69
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine
CID 114470589
N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine
CID 79112680
N-[[1-(2-cyclopropylethoxy)isoquinolin-3-yl]methyl]ethanamine
CID 106205344
N-[[1-[(2-methylpropan-2-yl)oxy]isoquinolin-3-yl]methyl]ethanamine
CID 62292555
2-methyl-N-[(1-propoxyisoquinolin-3-yl)methyl]propan-1-amine
CID 62290073
N-[[1-(cyclopropylmethoxy)isoquinolin-3-yl]methyl]ethanamine
CID 62291335
N-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine
CID 103285490
N-[(1-but-3-enoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine
CID 62287374
N-[(1-ethoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine
CID 62292089
N-[[1-(3-methoxypropoxy)isoquinolin-3-yl]methyl]propan-1-amine
CID 62288617
N-[[2-(3-methylbut-3-enoxy)-3-pyridinyl]methyl]ethanamine
CID 114470543
N-[(1-propoxyisoquinolin-3-yl)methyl]cyclopropanamine
CID 62292584

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine (CID 114470490) is N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine is C=C(C)CCOc1nc(CNCC)cc2ccccc12.
What is the InChIKey of N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine?
The InChIKey is NDWMYBKCXQICJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-4-18-12-15-11-14-7-5-6-8-16(14)17(19-15)20-10-9-13(2)3/h5-8,11,18H,2,4,9-10,12H2,1,3H3.
What are the key properties of N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine?
N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine has a molecular weight of 270.38 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine is sourced from PubChem (CID 114470490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).