2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid

C13H16BrNO3 — CID 117009374

IUPAC2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid
SMILESCc1cc(Br)ccc1N1CCOCC1CC(=O)O
InChIInChI=1S/C13H16BrNO3/c1-9-6-10(14)2-3-12(9)15-4-5-18-8-11(15)7-13(16)17/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyLJWULUIHHQODRJ-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.44
Rot. Bonds3

About 2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid

2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid (PubChem CID 117009374) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid
PubChem CID117009374
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid
SMILESCc1cc(Br)ccc1N1CCOCC1CC(=O)O
InChIInChI=1S/C13H16BrNO3/c1-9-6-10(14)2-3-12(9)15-4-5-18-8-11(15)7-13(16)17/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyLJWULUIHHQODRJ-UHFFFAOYSA-N
XLogP2.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-methylphenyl)morpholin-3-yl]acetic acid
CID 117009339
2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid
CID 117011288
2-[4-(2-propan-2-ylphenyl)morpholin-3-yl]acetic acid
CID 117009349
2-[1-(4-bromo-2-methylphenyl)-5-methylpiperazin-2-yl]acetic acid
CID 84607934
2-[4-(4-acetylphenyl)morpholin-3-yl]acetic acid
CID 117009369
2-[4-(2-ethyl-6-methylphenyl)morpholin-3-yl]acetic acid
CID 117009348
2-[4-[(4-bromo-2-chlorophenyl)methyl]morpholin-3-yl]acetic acid
CID 113471103
2-[4-(2-bromo-3-methylbenzoyl)morpholin-3-yl]acetic acid
CID 107981509
2-[4-(3-acetylphenyl)morpholin-3-yl]acetic acid
CID 117009368
2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid
CID 116736669
4-bromo-2-(3-ethylmorpholin-4-yl)aniline
CID 65343373
2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid
CID 107971589

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid (CID 117009374) is 2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid is Cc1cc(Br)ccc1N1CCOCC1CC(=O)O.
What is the InChIKey of 2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid?
The InChIKey is LJWULUIHHQODRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-9-6-10(14)2-3-12(9)15-4-5-18-8-11(15)7-13(16)17/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid?
2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid has a molecular weight of 314.18 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid is sourced from PubChem (CID 117009374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).