(4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone

C13H17BrN2O — CID 172646801

IUPAC(4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
SMILESCc1cc(Br)ccc1C(=O)N1CC(N(C)C)C1
InChIInChI=1S/C13H17BrN2O/c1-9-6-10(14)4-5-12(9)13(17)16-7-11(8-16)15(2)3/h4-6,11H,7-8H2,1-3H3
InChIKeyAKTPFPYQCUTRJM-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.14
Rot. Bonds2

About (4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone

(4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone (PubChem CID 172646801) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
PubChem CID172646801
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
SMILESCc1cc(Br)ccc1C(=O)N1CC(N(C)C)C1
InChIInChI=1S/C13H17BrN2O/c1-9-6-10(14)4-5-12(9)13(17)16-7-11(8-16)15(2)3/h4-6,11H,7-8H2,1-3H3
InChIKeyAKTPFPYQCUTRJM-UHFFFAOYSA-N
XLogP2.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 69150661
(4-bromo-2-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43630038
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129
(2,4-dibromophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 113345204
(4-bromo-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43630039
(4-bromo-2-hydroxyphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63616283
(4-bromo-2-methylphenyl)-piperazin-1-ylmethanone
CID 43629489
(5-bromo-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63184756
(4-bromo-2-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 172648533
(4-bromo-2-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 56826294
[3-(dimethylamino)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 103863767
[3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone
CID 172646765

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone?
The IUPAC name of (4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone (CID 172646801) is (4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone?
The canonical SMILES for (4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone is Cc1cc(Br)ccc1C(=O)N1CC(N(C)C)C1.
What is the InChIKey of (4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone?
The InChIKey is AKTPFPYQCUTRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9-6-10(14)4-5-12(9)13(17)16-7-11(8-16)15(2)3/h4-6,11H,7-8H2,1-3H3.
What are the key properties of (4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone?
(4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone has a molecular weight of 297.20 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone is sourced from PubChem (CID 172646801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).