2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid

C14H20BrNO4 — CID 65067800

IUPAC2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid
SMILESCCC(c1cc(Br)ccc1O)N(CCOC)CC(=O)O
InChIInChI=1S/C14H20BrNO4/c1-3-12(11-8-10(15)4-5-13(11)17)16(6-7-20-2)9-14(18)19/h4-5,8,12,17H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyFBGCMPGGYKKKGD-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.64
Rot. Bonds8

About 2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid

2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid (PubChem CID 65067800) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is 2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid
PubChem CID65067800
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC Name2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid
SMILESCCC(c1cc(Br)ccc1O)N(CCOC)CC(=O)O
InChIInChI=1S/C14H20BrNO4/c1-3-12(11-8-10(15)4-5-13(11)17)16(6-7-20-2)9-14(18)19/h4-5,8,12,17H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyFBGCMPGGYKKKGD-UHFFFAOYSA-N
XLogP2.64
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-bromo-2-chlorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 82781404
2-[1-(4-bromo-2-fluorophenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 82973127
2-[1-(2-hydroxy-5-methoxyphenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067057
3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid
CID 65054534
2-[1-(4-hydroxy-3-methoxyphenyl)ethyl-(2-methoxyethyl)amino]acetic acid
CID 65067506
4-bromo-2-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol
CID 82979584
4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol
CID 43190151
2-[1-[2-methoxyethyl(3-methoxypropyl)amino]propyl]phenol
CID 82978164
ethyl 2-(5-bromo-2-hydroxyphenyl)-2-hydroxyacetate
CID 117439456
4-bromo-2-[1-[2-ethoxyethyl(ethyl)amino]ethyl]phenol
CID 82981118
2-[4-methoxybutan-2-yl(2-methoxyethyl)amino]acetic acid
CID 65067403
1-(4-bromo-2-chlorophenyl)-3-[butan-2-yl(2-methoxyethyl)amino]propan-1-one
CID 82778702

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid (CID 65067800) is 2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid is CCC(c1cc(Br)ccc1O)N(CCOC)CC(=O)O.
What is the InChIKey of 2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid?
The InChIKey is FBGCMPGGYKKKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-3-12(11-8-10(15)4-5-13(11)17)16(6-7-20-2)9-14(18)19/h4-5,8,12,17H,3,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid?
2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid has a molecular weight of 346.22 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 65067800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).