N-but-3-enyl-5-methoxyisoquinolin-1-amine

C14H16N2O — CID 106539509

IUPACN-but-3-enyl-5-methoxyisoquinolin-1-amine
SMILESC=CCCNc1nccc2c(OC)cccc12
InChIInChI=1S/C14H16N2O/c1-3-4-9-15-14-12-6-5-7-13(17-2)11(12)8-10-16-14/h3,5-8,10H,1,4,9H2,2H3,(H,15,16)
InChIKeyIGLCUAHQRGVKBF-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.23
Rot. Bonds5

About N-but-3-enyl-5-methoxyisoquinolin-1-amine

N-but-3-enyl-5-methoxyisoquinolin-1-amine (PubChem CID 106539509) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is N-but-3-enyl-5-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-but-3-enyl-5-methoxyisoquinolin-1-amine
PubChem CID106539509
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC NameN-but-3-enyl-5-methoxyisoquinolin-1-amine
SMILESC=CCCNc1nccc2c(OC)cccc12
InChIInChI=1S/C14H16N2O/c1-3-4-9-15-14-12-6-5-7-13(17-2)11(12)8-10-16-14/h3,5-8,10H,1,4,9H2,2H3,(H,15,16)
InChIKeyIGLCUAHQRGVKBF-UHFFFAOYSA-N
XLogP3.23
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.23
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

N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
CID 106542642
5-methoxy-N-pentylisoquinolin-1-amine
CID 106537272
N-(2-ethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 106537643
5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine
CID 106539682
2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea
CID 106539332
N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide
CID 106337312
N-hex-5-ynyl-5-methoxyisoquinolin-1-amine
CID 106214608
N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 107389937
5-[(5-methoxyisoquinolin-1-yl)amino]pentanamide
CID 106238801
5-methoxy-N-[2-(1,3-thiazol-4-yl)ethyl]isoquinolin-1-amine
CID 106538603
N-ethyl-3-[(5-methoxyisoquinolin-1-yl)amino]propanamide
CID 106539420
5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine
CID 106430516

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-5-methoxyisoquinolin-1-amine?
The IUPAC name of N-but-3-enyl-5-methoxyisoquinolin-1-amine (CID 106539509) is N-but-3-enyl-5-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-but-3-enyl-5-methoxyisoquinolin-1-amine?
The canonical SMILES for N-but-3-enyl-5-methoxyisoquinolin-1-amine is C=CCCNc1nccc2c(OC)cccc12.
What is the InChIKey of N-but-3-enyl-5-methoxyisoquinolin-1-amine?
The InChIKey is IGLCUAHQRGVKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-4-9-15-14-12-6-5-7-13(17-2)11(12)8-10-16-14/h3,5-8,10H,1,4,9H2,2H3,(H,15,16).
What are the key properties of N-but-3-enyl-5-methoxyisoquinolin-1-amine?
N-but-3-enyl-5-methoxyisoquinolin-1-amine has a molecular weight of 228.29 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-5-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106539509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).