5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine

C14H17BrN2O — CID 106538805

IUPAC5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine
SMILESCOCCC(C)Nc1nccc2c(Br)cccc12
InChIInChI=1S/C14H17BrN2O/c1-10(7-9-18-2)17-14-12-4-3-5-13(15)11(12)6-8-16-14/h3-6,8,10H,7,9H2,1-2H3,(H,16,17)
InChIKeyAUQUBCIPOWLWSN-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.83
Rot. Bonds5

About 5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine

5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine (PubChem CID 106538805) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine
PubChem CID106538805
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine
SMILESCOCCC(C)Nc1nccc2c(Br)cccc12
InChIInChI=1S/C14H17BrN2O/c1-10(7-9-18-2)17-14-12-4-3-5-13(15)11(12)6-8-16-14/h3-6,8,10H,7,9H2,1-2H3,(H,16,17)
InChIKeyAUQUBCIPOWLWSN-UHFFFAOYSA-N
XLogP3.83
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-N-(4-methoxybutan-2-yl)isoquinolin-1-amine
CID 106538806
5-bromo-N-(1-chloropropan-2-yl)isoquinolin-1-amine
CID 106542700
5-bromo-N-(4-chloro-1-methoxybutan-2-yl)isoquinolin-1-amine
CID 106153795
5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine
CID 113346423
5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine
CID 103847031
methyl 2-[(5-bromoisoquinolin-1-yl)amino]-3-hydroxypropanoate
CID 106541901
2-N-(5-bromoisoquinolin-1-yl)pentane-1,2-diamine
CID 106540738
2-[(5-bromoisoquinolin-1-yl)amino]propanamide
CID 106537590
N-(5-chloropentan-2-yl)-5-methoxyisoquinolin-1-amine
CID 106542822
N-[1-(4-aminophenyl)ethyl]-5-bromoisoquinolin-1-amine
CID 106541086
5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine
CID 106539446
N-heptan-2-yl-5-methoxyisoquinolin-1-amine
CID 106538014

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine (CID 106538805) is 5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine is COCCC(C)Nc1nccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine?
The InChIKey is AUQUBCIPOWLWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-10(7-9-18-2)17-14-12-4-3-5-13(15)11(12)6-8-16-14/h3-6,8,10H,7,9H2,1-2H3,(H,16,17).
What are the key properties of 5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine?
5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine has a molecular weight of 309.21 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methoxybutan-2-yl)isoquinolin-1-amine is sourced from PubChem (CID 106538805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).