(2-bromo-6-methoxyphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone

C13H17BrN2O2 — CID 172646795

IUPAC(2-bromo-6-methoxyphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
SMILESCOc1cccc(Br)c1C(=O)N1CC(N(C)C)C1
InChIInChI=1S/C13H17BrN2O2/c1-15(2)9-7-16(8-9)13(17)12-10(14)5-4-6-11(12)18-3/h4-6,9H,7-8H2,1-3H3
InChIKeyPLZFCHBNKPQIDL-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.84
Rot. Bonds3

About (2-bromo-6-methoxyphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone

(2-bromo-6-methoxyphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone (PubChem CID 172646795) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is (2-bromo-6-methoxyphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-6-methoxyphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
PubChem CID172646795
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name(2-bromo-6-methoxyphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
SMILESCOc1cccc(Br)c1C(=O)N1CC(N(C)C)C1
InChIInChI=1S/C13H17BrN2O2/c1-15(2)9-7-16(8-9)13(17)12-10(14)5-4-6-11(12)18-3/h4-6,9H,7-8H2,1-3H3
InChIKeyPLZFCHBNKPQIDL-UHFFFAOYSA-N
XLogP1.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-methoxyphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone?
The IUPAC name of (2-bromo-6-methoxyphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone (CID 172646795) is (2-bromo-6-methoxyphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-6-methoxyphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone?
The canonical SMILES for (2-bromo-6-methoxyphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone is COc1cccc(Br)c1C(=O)N1CC(N(C)C)C1.
What is the InChIKey of (2-bromo-6-methoxyphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone?
The InChIKey is PLZFCHBNKPQIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-15(2)9-7-16(8-9)13(17)12-10(14)5-4-6-11(12)18-3/h4-6,9H,7-8H2,1-3H3.
What are the key properties of (2-bromo-6-methoxyphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone?
(2-bromo-6-methoxyphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone has a molecular weight of 313.19 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-methoxyphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone is sourced from PubChem (CID 172646795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).