(2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone

C13H16BrNO2 — CID 172647311

IUPAC(2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
SMILESCc1cccc(C(=O)N2CCO[C@@H](C)C2)c1Br
InChIInChI=1S/C13H16BrNO2/c1-9-4-3-5-11(12(9)14)13(16)15-6-7-17-10(2)8-15/h3-5,10H,6-8H2,1-2H3/t10-/m0/s1
InChIKeyPZQWNYHPUQQCCJ-JTQLQIEISA-N
MW298.18 g/mol
LogP2.62
Rot. Bonds1

About (2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone

(2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone (PubChem CID 172647311) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
PubChem CID172647311
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name(2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
SMILESCc1cccc(C(=O)N2CCO[C@@H](C)C2)c1Br
InChIInChI=1S/C13H16BrNO2/c1-9-4-3-5-11(12(9)14)13(16)15-6-7-17-10(2)8-15/h3-5,10H,6-8H2,1-2H3/t10-/m0/s1
InChIKeyPZQWNYHPUQQCCJ-JTQLQIEISA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 103855429
(2-bromo-3-chlorophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647316
(2-hydroxy-3-methylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 42928657
[2-(aminomethyl)morpholin-4-yl]-(2-bromo-3-methylphenyl)methanone
CID 107983238
[2-bromo-3-(trifluoromethyl)phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647312
aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
(2-bromo-3-methylphenyl)-(1,3-oxazolidin-3-yl)methanone
CID 130965206
(2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 80712132
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone
CID 114023943
(2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300623
azepan-1-yl-(2-bromo-3-methylphenyl)methanone
CID 103852629
(2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 107982633

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone?
The IUPAC name of (2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone (CID 172647311) is (2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone?
The canonical SMILES for (2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone is Cc1cccc(C(=O)N2CCO[C@@H](C)C2)c1Br.
What is the InChIKey of (2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone?
The InChIKey is PZQWNYHPUQQCCJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-4-3-5-11(12(9)14)13(16)15-6-7-17-10(2)8-15/h3-5,10H,6-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone?
(2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone has a molecular weight of 298.18 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 172647311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).