5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine

C16H20BrN3 — CID 106538484

IUPAC5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
SMILESBrc1cccc2c(NCCCN3CCCC3)nccc12
InChIInChI=1S/C16H20BrN3/c17-15-6-3-5-14-13(15)7-9-19-16(14)18-8-4-12-20-10-1-2-11-20/h3,5-7,9H,1-2,4,8,10-12H2,(H,18,19)
InChIKeyWGWHWNYVFPMWHQ-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.90
Rot. Bonds5

About 5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine

5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine (PubChem CID 106538484) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
PubChem CID106538484
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC Name5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
SMILESBrc1cccc2c(NCCCN3CCCC3)nccc12
InChIInChI=1S/C16H20BrN3/c17-15-6-3-5-14-13(15)7-9-19-16(14)18-8-4-12-20-10-1-2-11-20/h3,5-7,9H,1-2,4,8,10-12H2,(H,18,19)
InChIKeyWGWHWNYVFPMWHQ-UHFFFAOYSA-N
XLogP3.90
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
CID 106538482
N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine
CID 106540509
5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine
CID 106537707
5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine
CID 113346423
5-bromo-N-(2-cyclopropylethyl)isoquinolin-1-amine
CID 106538925
5-[(5-bromoisoquinolin-1-yl)amino]pentanamide
CID 106238554
5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine
CID 103847031
methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate
CID 106541889
N-(5-bromoisoquinolin-1-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 103911728
2-[(5-bromoisoquinolin-1-yl)amino]-N-ethylethanesulfonamide
CID 106337975
N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine
CID 60667125
5-bromo-N-[(2-methylpyrazol-3-yl)methyl]isoquinolin-1-amine
CID 103911597

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine (CID 106538484) is 5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine is Brc1cccc2c(NCCCN3CCCC3)nccc12.
What is the InChIKey of 5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine?
The InChIKey is WGWHWNYVFPMWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c17-15-6-3-5-14-13(15)7-9-19-16(14)18-8-4-12-20-10-1-2-11-20/h3,5-7,9H,1-2,4,8,10-12H2,(H,18,19).
What are the key properties of 5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine?
5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine has a molecular weight of 334.26 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine is sourced from PubChem (CID 106538484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).