N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine

C17H22N2O — CID 79112680

IUPACN-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine
SMILESC=CCCCOc1nc(CNCC)cc2ccccc12
InChIInChI=1S/C17H22N2O/c1-3-5-8-11-20-17-16-10-7-6-9-14(16)12-15(19-17)13-18-4-2/h3,6-7,9-10,12,18H,1,4-5,8,11,13H2,2H3
InChIKeyNQVBQFAEFQDBGP-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.69
Rot. Bonds8

About N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine

N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine (PubChem CID 79112680) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine
PubChem CID79112680
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC NameN-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine
SMILESC=CCCCOc1nc(CNCC)cc2ccccc12
InChIInChI=1S/C17H22N2O/c1-3-5-8-11-20-17-16-10-7-6-9-14(16)12-15(19-17)13-18-4-2/h3,6-7,9-10,12,18H,1,4-5,8,11,13H2,2H3
InChIKeyNQVBQFAEFQDBGP-UHFFFAOYSA-N
XLogP3.69
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine?
The IUPAC name of N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine (CID 79112680) is N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine is C=CCCCOc1nc(CNCC)cc2ccccc12.
What is the InChIKey of N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine?
The InChIKey is NQVBQFAEFQDBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-3-5-8-11-20-17-16-10-7-6-9-14(16)12-15(19-17)13-18-4-2/h3,6-7,9-10,12,18H,1,4-5,8,11,13H2,2H3.
What are the key properties of N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine?
N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine has a molecular weight of 270.38 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-pent-4-enoxyisoquinolin-3-yl)methyl]ethanamine is sourced from PubChem (CID 79112680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).