N'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine

C16H20BrN3 — CID 106543638

IUPACN'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine
SMILESNCCCN(c1nccc2c(Br)cccc12)C1CCC1
InChIInChI=1S/C16H20BrN3/c17-15-7-2-6-14-13(15)8-10-19-16(14)20(11-3-9-18)12-4-1-5-12/h2,6-8,10,12H,1,3-5,9,11,18H2
InChIKeyBIHNQLFCUHOSDL-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.70
Rot. Bonds5

About N'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine

N'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine (PubChem CID 106543638) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is N'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine
PubChem CID106543638
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC NameN'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine
SMILESNCCCN(c1nccc2c(Br)cccc12)C1CCC1
InChIInChI=1S/C16H20BrN3/c17-15-7-2-6-14-13(15)8-10-19-16(14)20(11-3-9-18)12-4-1-5-12/h2,6-8,10,12H,1,3-5,9,11,18H2
InChIKeyBIHNQLFCUHOSDL-UHFFFAOYSA-N
XLogP3.70
TPSA42.15 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 ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-cycloheptyl-N'-thieno[3,2-c]pyridin-4-ylpropane-1,3-diamine
CID 60868924
N-[2-(aminomethyl)cyclopentyl]-5-bromo-N-methylisoquinolin-1-amine
CID 106540789
ethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate
CID 106541932
N-(2-bromoethyl)-N-cyclobutyl-5-methoxyisoquinolin-1-amine
CID 106543272
N'-(5-bromoisoquinolin-1-yl)-N'-propan-2-ylethane-1,2-diamine
CID 106542301
N'-(5-bromopyrimidin-4-yl)-N'-cyclopentylpropane-1,3-diamine
CID 66341181
N'-cyclobutyl-N'-pyridin-2-ylpropane-1,3-diamine
CID 102874472
N'-cycloheptyl-N'-pyrazolo[1,5-a]pyrazin-4-ylpropane-1,3-diamine
CID 104729848
N'-(5-bromopyrimidin-4-yl)-N'-cyclopropylpropane-1,3-diamine
CID 66340953
N'-(5-bromo-3-methyl-2-pyridinyl)-N'-cyclohexylpropane-1,3-diamine
CID 79712452
N'-cyclopentyl-N'-thieno[3,2-c]pyridin-4-ylethane-1,2-diamine
CID 62587639
N'-(5-bromo-3-methyl-2-pyridinyl)-N'-cycloheptylpropane-1,3-diamine
CID 79712548

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine?
The IUPAC name of N'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine (CID 106543638) is N'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine.
What is the SMILES notation for N'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine?
The canonical SMILES for N'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine is NCCCN(c1nccc2c(Br)cccc12)C1CCC1.
What is the InChIKey of N'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine?
The InChIKey is BIHNQLFCUHOSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c17-15-7-2-6-14-13(15)8-10-19-16(14)20(11-3-9-18)12-4-1-5-12/h2,6-8,10,12H,1,3-5,9,11,18H2.
What are the key properties of N'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine?
N'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine has a molecular weight of 334.26 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromoisoquinolin-1-yl)-N'-cyclobutylpropane-1,3-diamine is sourced from PubChem (CID 106543638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).