2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid

C16H23BrN2O3 — CID 122040138

IUPAC2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1ccc(Br)cc1N1CCOCC1
InChIInChI=1S/C16H23BrN2O3/c1-2-5-18(12-16(20)21)11-13-3-4-14(17)10-15(13)19-6-8-22-9-7-19/h3-4,10H,2,5-9,11-12H2,1H3,(H,20,21)
InChIKeyPNYOMTVAPBWTQW-UHFFFAOYSA-N
MW371.28 g/mol
LogP2.58
Rot. Bonds7

About 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid

2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid (PubChem CID 122040138) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid
PubChem CID122040138
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1ccc(Br)cc1N1CCOCC1
InChIInChI=1S/C16H23BrN2O3/c1-2-5-18(12-16(20)21)11-13-3-4-14(17)10-15(13)19-6-8-22-9-7-19/h3-4,10H,2,5-9,11-12H2,1H3,(H,20,21)
InChIKeyPNYOMTVAPBWTQW-UHFFFAOYSA-N
XLogP2.58
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-2-morpholin-4-ylphenyl)methanamine
CID 43364908
2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid
CID 122040276
2-[(6-bromo-2H-chromen-3-yl)methyl-propylamino]acetic acid
CID 122039947
6-[(4-bromo-2-morpholin-4-ylphenyl)methylamino]-N-propylpyridine-3-carboxamide
CID 133385131
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid
CID 119135294
4-(4-methyl-2-morpholin-4-ylphenyl)butanoic acid
CID 117108460
N'-[(4-bromo-2-morpholin-4-ylphenyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 119934022
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid
CID 39364516
2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl-propylamino]acetic acid
CID 122040168
3-[(4-bromo-2-morpholin-4-ylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496333
4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid (CID 122040138) is 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1ccc(Br)cc1N1CCOCC1.
What is the InChIKey of 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid?
The InChIKey is PNYOMTVAPBWTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-2-5-18(12-16(20)21)11-13-3-4-14(17)10-15(13)19-6-8-22-9-7-19/h3-4,10H,2,5-9,11-12H2,1H3,(H,20,21).
What are the key properties of 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid?
2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid has a molecular weight of 371.28 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid is sourced from PubChem (CID 122040138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).