2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid

C12H16BrNO3 — CID 122040276

IUPAC2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cc(O)ccc1Br
InChIInChI=1S/C12H16BrNO3/c1-2-5-14(8-12(16)17)7-9-6-10(15)3-4-11(9)13/h3-4,6,15H,2,5,7-8H2,1H3,(H,16,17)
InChIKeyVIRXNZHKZSPLJT-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.45
Rot. Bonds6

About 2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid

2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid (PubChem CID 122040276) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid
PubChem CID122040276
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cc(O)ccc1Br
InChIInChI=1S/C12H16BrNO3/c1-2-5-14(8-12(16)17)7-9-6-10(15)3-4-11(9)13/h3-4,6,15H,2,5,7-8H2,1H3,(H,16,17)
InChIKeyVIRXNZHKZSPLJT-UHFFFAOYSA-N
XLogP2.45
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
CID 70833151
4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109
4-bromo-3-[[butyl(ethyl)amino]methyl]phenol
CID 82974913
2-[(3-bromo-4-methylphenyl)methyl-propylamino]acetic acid
CID 105403617
2-(2-bromo-5-hydroxyphenyl)acetic acid
CID 57257821
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
4-bromo-3-[[propan-2-yl(propyl)amino]methyl]phenol
CID 82977711
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]acetic acid
CID 106264703
3-[[bis(3-methylbutyl)amino]methyl]-4-bromophenol
CID 107871875
2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid
CID 102845057
2-[(4-bromo-2-morpholin-4-ylphenyl)methyl-propylamino]acetic acid
CID 122040138
2-[propyl-[(3-propylphenyl)methyl]amino]acetic acid
CID 122040180

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid?
The IUPAC name of 2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid (CID 122040276) is 2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid?
The canonical SMILES for 2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1cc(O)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid?
The InChIKey is VIRXNZHKZSPLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-2-5-14(8-12(16)17)7-9-6-10(15)3-4-11(9)13/h3-4,6,15H,2,5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid?
2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid has a molecular weight of 302.17 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid is sourced from PubChem (CID 122040276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).