N-[(5-bromofuran-2-yl)methyl]-1-[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methanamine

C17H23BrN4O — CID 126917866

IUPACN-[(5-bromofuran-2-yl)methyl]-1-[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methanamine
SMILESCC(C)(C)c1ccc(N2CC(CNCc3ccc(Br)o3)C2)nn1
InChIInChI=1S/C17H23BrN4O/c1-17(2,3)14-5-7-16(21-20-14)22-10-12(11-22)8-19-9-13-4-6-15(18)23-13/h4-7,12,19H,8-11H2,1-3H3
InChIKeyZRZQQRBWMOGJND-UHFFFAOYSA-N
MW379.30 g/mol
LogP3.36
Rot. Bonds5

About N-[(5-bromofuran-2-yl)methyl]-1-[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methanamine

N-[(5-bromofuran-2-yl)methyl]-1-[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methanamine (PubChem CID 126917866) has the molecular formula C17H23BrN4O and a molecular weight of 379.30 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-1-[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-1-[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methanamine
PubChem CID126917866
Molecular FormulaC17H23BrN4O
Molecular Weight379.30 g/mol
Exact Mass378.11
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-1-[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methanamine
SMILESCC(C)(C)c1ccc(N2CC(CNCc3ccc(Br)o3)C2)nn1
InChIInChI=1S/C17H23BrN4O/c1-17(2,3)14-5-7-16(21-20-14)22-10-12(11-22)8-19-9-13-4-6-15(18)23-13/h4-7,12,19H,8-11H2,1-3H3
InChIKeyZRZQQRBWMOGJND-UHFFFAOYSA-N
XLogP3.36
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-1-[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methanamine?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-1-[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methanamine (CID 126917866) is N-[(5-bromofuran-2-yl)methyl]-1-[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methanamine.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-1-[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methanamine?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-1-[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methanamine is CC(C)(C)c1ccc(N2CC(CNCc3ccc(Br)o3)C2)nn1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-1-[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methanamine?
The InChIKey is ZRZQQRBWMOGJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O/c1-17(2,3)14-5-7-16(21-20-14)22-10-12(11-22)8-19-9-13-4-6-15(18)23-13/h4-7,12,19H,8-11H2,1-3H3.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-1-[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methanamine?
N-[(5-bromofuran-2-yl)methyl]-1-[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methanamine has a molecular weight of 379.30 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-1-[1-(6-tert-butylpyridazin-3-yl)azetidin-3-yl]methanamine is sourced from PubChem (CID 126917866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).