5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine

C15H17BrN2O — CID 103889043

IUPAC5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine
SMILESC=CCCOCCNc1nccc2c(Br)cccc12
InChIInChI=1S/C15H17BrN2O/c1-2-3-10-19-11-9-18-15-13-5-4-6-14(16)12(13)7-8-17-15/h2,4-8H,1,3,9-11H2,(H,17,18)
InChIKeyLYEZGHFZPGLNSQ-UHFFFAOYSA-N
MW321.22 g/mol
LogP4.00
Rot. Bonds7

About 5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine

5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine (PubChem CID 103889043) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine
PubChem CID103889043
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine
SMILESC=CCCOCCNc1nccc2c(Br)cccc12
InChIInChI=1S/C15H17BrN2O/c1-2-3-10-19-11-9-18-15-13-5-4-6-14(16)12(13)7-8-17-15/h2,4-8H,1,3,9-11H2,(H,17,18)
InChIKeyLYEZGHFZPGLNSQ-UHFFFAOYSA-N
XLogP4.00
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 54.00
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-bromophenyl)isoquinolin-1-amine
CID 4321095
N-(7-Bromo-isoquinolin-1-yl)-guanidine
CID 44339277
N-(7-bromoisoquinolin-3-yl)cyclopropanecarboxamide
CID 67974626
7-Bromoisoquinolin-1-amine
CID 22665734
1-Amino-6-bromoisoquinoline
CID 22607616
6-Bromoisoquinolin-3-Amine
CID 45789831
N-(5-Bromo-isoquinolin-1-yl)-guanidine
CID 44339233
N-(6-Bromo-isoquinolin-1-yl)-guanidine
CID 44339282
1-Amino-5-bromoisoquinoline
CID 33778566
7-Bromoisoquinolin-3-amine
CID 52987757
5-Bromoisoquinolin-3-amine
CID 53418447
8-Bromoisoquinolin-1-amine
CID 74892169

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine (CID 103889043) is 5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine is C=CCCOCCNc1nccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine?
The InChIKey is LYEZGHFZPGLNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-2-3-10-19-11-9-18-15-13-5-4-6-14(16)12(13)7-8-17-15/h2,4-8H,1,3,9-11H2,(H,17,18).
What are the key properties of 5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine?
5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine has a molecular weight of 321.22 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-but-3-enoxyethyl)isoquinolin-1-amine is sourced from PubChem (CID 103889043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).