1-N-(5-bromoisoquinolin-1-yl)-2,2-dimethylcyclobutane-1,3-diamine

C15H18BrN3 — CID 106543608

IUPAC1-N-(5-bromoisoquinolin-1-yl)-2,2-dimethylcyclobutane-1,3-diamine
SMILESCC1(C)C(N)CC1Nc1nccc2c(Br)cccc12
InChIInChI=1S/C15H18BrN3/c1-15(2)12(17)8-13(15)19-14-10-4-3-5-11(16)9(10)6-7-18-14/h3-7,12-13H,8,17H2,1-2H3,(H,18,19)
InChIKeyQWKHPWFKRDQFDI-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.54
Rot. Bonds2

About 1-N-(5-bromoisoquinolin-1-yl)-2,2-dimethylcyclobutane-1,3-diamine

1-N-(5-bromoisoquinolin-1-yl)-2,2-dimethylcyclobutane-1,3-diamine (PubChem CID 106543608) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 1-N-(5-bromoisoquinolin-1-yl)-2,2-dimethylcyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(5-bromoisoquinolin-1-yl)-2,2-dimethylcyclobutane-1,3-diamine
PubChem CID106543608
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name1-N-(5-bromoisoquinolin-1-yl)-2,2-dimethylcyclobutane-1,3-diamine
SMILESCC1(C)C(N)CC1Nc1nccc2c(Br)cccc12
InChIInChI=1S/C15H18BrN3/c1-15(2)12(17)8-13(15)19-14-10-4-3-5-11(16)9(10)6-7-18-14/h3-7,12-13H,8,17H2,1-2H3,(H,18,19)
InChIKeyQWKHPWFKRDQFDI-UHFFFAOYSA-N
XLogP3.54
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-(5-bromoisoquinolin-1-yl)-2,2-dimethylcyclobutane-1,3-diamine?
The IUPAC name of 1-N-(5-bromoisoquinolin-1-yl)-2,2-dimethylcyclobutane-1,3-diamine (CID 106543608) is 1-N-(5-bromoisoquinolin-1-yl)-2,2-dimethylcyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-(5-bromoisoquinolin-1-yl)-2,2-dimethylcyclobutane-1,3-diamine?
The canonical SMILES for 1-N-(5-bromoisoquinolin-1-yl)-2,2-dimethylcyclobutane-1,3-diamine is CC1(C)C(N)CC1Nc1nccc2c(Br)cccc12.
What is the InChIKey of 1-N-(5-bromoisoquinolin-1-yl)-2,2-dimethylcyclobutane-1,3-diamine?
The InChIKey is QWKHPWFKRDQFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c1-15(2)12(17)8-13(15)19-14-10-4-3-5-11(16)9(10)6-7-18-14/h3-7,12-13H,8,17H2,1-2H3,(H,18,19).
What are the key properties of 1-N-(5-bromoisoquinolin-1-yl)-2,2-dimethylcyclobutane-1,3-diamine?
1-N-(5-bromoisoquinolin-1-yl)-2,2-dimethylcyclobutane-1,3-diamine has a molecular weight of 320.23 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-bromoisoquinolin-1-yl)-2,2-dimethylcyclobutane-1,3-diamine is sourced from PubChem (CID 106543608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).