N-[(1-but-3-enoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine

C18H24N2O — CID 62287374

IUPACN-[(1-but-3-enoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine
SMILESC=CCCOc1nc(CNCC(C)C)cc2ccccc12
InChIInChI=1S/C18H24N2O/c1-4-5-10-21-18-17-9-7-6-8-15(17)11-16(20-18)13-19-12-14(2)3/h4,6-9,11,14,19H,1,5,10,12-13H2,2-3H3
InChIKeyIYDUXMJPRFIUMK-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.94
Rot. Bonds8

About N-[(1-but-3-enoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine

N-[(1-but-3-enoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine (PubChem CID 62287374) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is N-[(1-but-3-enoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(1-but-3-enoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine
PubChem CID62287374
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC NameN-[(1-but-3-enoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine
SMILESC=CCCOc1nc(CNCC(C)C)cc2ccccc12
InChIInChI=1S/C18H24N2O/c1-4-5-10-21-18-17-9-7-6-8-15(17)11-16(20-18)13-19-12-14(2)3/h4,6-9,11,14,19H,1,5,10,12-13H2,2-3H3
InChIKeyIYDUXMJPRFIUMK-UHFFFAOYSA-N
XLogP3.94
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(1-propoxyisoquinolin-3-yl)methyl]propan-1-amine
CID 62290073
N-[(1-ethoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine
CID 62292089
N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine
CID 79112680
N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]ethanamine
CID 114470490
N,N-dimethyl-3-[(2-methylpropylamino)methyl]isoquinolin-1-amine
CID 62279284
N-[[1-(3-methylbut-3-enoxy)isoquinolin-3-yl]methyl]propan-1-amine
CID 114470589
N-[[1-(3-methoxypropoxy)isoquinolin-3-yl]methyl]propan-1-amine
CID 62288617
N-[[1-(2-cyclopropylethoxy)isoquinolin-3-yl]methyl]ethanamine
CID 106205344
N-[[1-(2-methylpentoxy)isoquinolin-3-yl]methyl]ethanamine
CID 103285490
2-methyl-N-[(1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]propan-1-amine
CID 62286435
N-[(6-but-3-enoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine
CID 62287716
2-methyl-N-[(6-prop-2-enoxy-2-pyridinyl)methyl]propan-1-amine
CID 62289325

Frequently Asked Questions

What is the IUPAC name of N-[(1-but-3-enoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(1-but-3-enoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine (CID 62287374) is N-[(1-but-3-enoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(1-but-3-enoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(1-but-3-enoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine is C=CCCOc1nc(CNCC(C)C)cc2ccccc12.
What is the InChIKey of N-[(1-but-3-enoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is IYDUXMJPRFIUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-4-5-10-21-18-17-9-7-6-8-15(17)11-16(20-18)13-19-12-14(2)3/h4,6-9,11,14,19H,1,5,10,12-13H2,2-3H3.
What are the key properties of N-[(1-but-3-enoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine?
N-[(1-but-3-enoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 284.40 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-but-3-enoxyisoquinolin-3-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62287374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).