5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine

C18H17BrN2 — CID 106537707

IUPAC5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine
SMILESBrc1cccc2c(NCCCc3ccccc3)nccc12
InChIInChI=1S/C18H17BrN2/c19-17-10-4-9-16-15(17)11-13-21-18(16)20-12-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-11,13H,5,8,12H2,(H,20,21)
InChIKeyDCWFXDUTIQCKHY-UHFFFAOYSA-N
MW341.25 g/mol
LogP5.04
Rot. Bonds5

About 5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine

5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine (PubChem CID 106537707) has the molecular formula C18H17BrN2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine
PubChem CID106537707
Molecular FormulaC18H17BrN2
Molecular Weight341.25 g/mol
Exact Mass340.06
IUPAC Name5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine
SMILESBrc1cccc2c(NCCCc3ccccc3)nccc12
InChIInChI=1S/C18H17BrN2/c19-17-10-4-9-16-15(17)11-13-21-18(16)20-12-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-11,13H,5,8,12H2,(H,20,21)
InChIKeyDCWFXDUTIQCKHY-UHFFFAOYSA-N
XLogP5.04
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.25
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(4-methoxybutyl)isoquinolin-1-amine
CID 113346423
5-[(5-bromoisoquinolin-1-yl)amino]pentanamide
CID 106238554
5-bromo-N-[2-(2-fluorophenyl)ethyl]isoquinolin-1-amine
CID 106537294
5-bromo-N-(3-pyrrolidin-1-ylpropyl)isoquinolin-1-amine
CID 106538484
3-bromo-4-methyl-N-(3-phenylpropyl)pyridin-2-amine
CID 106875522
5-bromo-N-[3-(2-methoxyethoxy)propyl]isoquinolin-1-amine
CID 103847031
5-bromo-N-(2-ethoxyethyl)isoquinolin-1-amine
CID 103847057
N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine
CID 106540509
N-(3-phenylpropyl)thieno[3,2-c]pyridin-4-amine
CID 54931071
methyl 6-[(5-bromoisoquinolin-1-yl)amino]hexanoate
CID 106541889
5-bromo-N-(2-phenylpropyl)isoquinolin-1-amine
CID 106539446
N-(5-bromoisoquinolin-1-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 103911728

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine (CID 106537707) is 5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine is Brc1cccc2c(NCCCc3ccccc3)nccc12.
What is the InChIKey of 5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine?
The InChIKey is DCWFXDUTIQCKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2/c19-17-10-4-9-16-15(17)11-13-21-18(16)20-12-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-11,13H,5,8,12H2,(H,20,21).
What are the key properties of 5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine?
5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine has a molecular weight of 341.25 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-phenylpropyl)isoquinolin-1-amine is sourced from PubChem (CID 106537707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).