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

C16H23BrN2O3 — CID 122043553

IUPAC2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCc1cc(CN2CCOC(CN(C)CC(=O)O)C2)ccc1Br
InChIInChI=1S/C16H23BrN2O3/c1-12-7-13(3-4-15(12)17)8-19-5-6-22-14(10-19)9-18(2)11-16(20)21/h3-4,7,14H,5-6,8-11H2,1-2H3,(H,20,21)
InChIKeyIROQUPGIWIJAJL-UHFFFAOYSA-N
MW371.28 g/mol
LogP1.97
Rot. Bonds6

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

2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid (PubChem CID 122043553) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is 2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
PubChem CID122043553
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCc1cc(CN2CCOC(CN(C)CC(=O)O)C2)ccc1Br
InChIInChI=1S/C16H23BrN2O3/c1-12-7-13(3-4-15(12)17)8-19-5-6-22-14(10-19)9-18(2)11-16(20)21/h3-4,7,14H,5-6,8-11H2,1-2H3,(H,20,21)
InChIKeyIROQUPGIWIJAJL-UHFFFAOYSA-N
XLogP1.97
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid with MolForge

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Related Compounds

2-[[4-[(4-methoxy-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043633
2-[[4-[(3-bromophenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043743
2-[[4-[[4-(4-chlorophenyl)phenyl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043659
2-[methyl-[[(2S)-4-[(8-methylquinolin-6-yl)methyl]morpholin-2-yl]methyl]amino]acetic acid
CID 164639926
2-[methyl-[[4-[(4-phenylsulfanylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid
CID 122043801
2-[methyl-[[4-[(3-pyridin-2-ylphenyl)methyl]morpholin-2-yl]methyl]amino]acetic acid
CID 122043791
2-[[4-[[3-(cyclohexylmethoxy)phenyl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043592
2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043789
2-[methyl-[[4-[(5-phenylthiophen-2-yl)methyl]morpholin-2-yl]methyl]amino]acetic acid
CID 122043678
2-[[4-[(4,5-dichlorothiophen-3-yl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043695
2-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043660
2-[methyl-[[4-[[2-(2-phenylethyl)-1,3-thiazol-5-yl]methyl]morpholin-2-yl]methyl]amino]acetic acid
CID 122043601

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid (CID 122043553) is 2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid is Cc1cc(CN2CCOC(CN(C)CC(=O)O)C2)ccc1Br.
What is the InChIKey of 2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The InChIKey is IROQUPGIWIJAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-12-7-13(3-4-15(12)17)8-19-5-6-22-14(10-19)9-18(2)11-16(20)21/h3-4,7,14H,5-6,8-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid?
2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid has a molecular weight of 371.28 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-bromo-3-methylphenyl)methyl]morpholin-2-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 122043553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).