[1-(3-bromo-1-methylindazol-5-yl)cyclobutyl]methanamine

C13H16BrN3 — CID 117474548

IUPAC[1-(3-bromo-1-methylindazol-5-yl)cyclobutyl]methanamine
SMILESCn1nc(Br)c2cc(C3(CN)CCC3)ccc21
InChIInChI=1S/C13H16BrN3/c1-17-11-4-3-9(7-10(11)12(14)16-17)13(8-15)5-2-6-13/h3-4,7H,2,5-6,8,15H2,1H3
InChIKeyNKIRAEQKBWNFSP-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.72
Rot. Bonds2

About [1-(3-bromo-1-methylindazol-5-yl)cyclobutyl]methanamine

[1-(3-bromo-1-methylindazol-5-yl)cyclobutyl]methanamine (PubChem CID 117474548) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is [1-(3-bromo-1-methylindazol-5-yl)cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-(3-bromo-1-methylindazol-5-yl)cyclobutyl]methanamine
PubChem CID117474548
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name[1-(3-bromo-1-methylindazol-5-yl)cyclobutyl]methanamine
SMILESCn1nc(Br)c2cc(C3(CN)CCC3)ccc21
InChIInChI=1S/C13H16BrN3/c1-17-11-4-3-9(7-10(11)12(14)16-17)13(8-15)5-2-6-13/h3-4,7H,2,5-6,8,15H2,1H3
InChIKeyNKIRAEQKBWNFSP-UHFFFAOYSA-N
XLogP2.72
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-1-methylindazol-5-yl)cyclobutyl]methanamine?
The IUPAC name of [1-(3-bromo-1-methylindazol-5-yl)cyclobutyl]methanamine (CID 117474548) is [1-(3-bromo-1-methylindazol-5-yl)cyclobutyl]methanamine.
What is the SMILES notation for [1-(3-bromo-1-methylindazol-5-yl)cyclobutyl]methanamine?
The canonical SMILES for [1-(3-bromo-1-methylindazol-5-yl)cyclobutyl]methanamine is Cn1nc(Br)c2cc(C3(CN)CCC3)ccc21.
What is the InChIKey of [1-(3-bromo-1-methylindazol-5-yl)cyclobutyl]methanamine?
The InChIKey is NKIRAEQKBWNFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-17-11-4-3-9(7-10(11)12(14)16-17)13(8-15)5-2-6-13/h3-4,7H,2,5-6,8,15H2,1H3.
What are the key properties of [1-(3-bromo-1-methylindazol-5-yl)cyclobutyl]methanamine?
[1-(3-bromo-1-methylindazol-5-yl)cyclobutyl]methanamine has a molecular weight of 294.20 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromo-1-methylindazol-5-yl)cyclobutyl]methanamine is sourced from PubChem (CID 117474548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).