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

C13H18BrNO3 — CID 107740168

IUPAC2-[(5-bromo-2-hydroxyphenyl)methyl-tert-butylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)Cc1cc(Br)ccc1O
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)15(8-12(17)18)7-9-6-10(14)4-5-11(9)16/h4-6,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyQXZKFNWTMGNZSC-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.84
Rot. Bonds4

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

2-[(5-bromo-2-hydroxyphenyl)methyl-tert-butylamino]acetic acid (PubChem CID 107740168) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 2-[(5-bromo-2-hydroxyphenyl)methyl-tert-butylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-hydroxyphenyl)methyl-tert-butylamino]acetic acid
PubChem CID107740168
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name2-[(5-bromo-2-hydroxyphenyl)methyl-tert-butylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)Cc1cc(Br)ccc1O
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)15(8-12(17)18)7-9-6-10(14)4-5-11(9)16/h4-6,16H,7-8H2,1-3H3,(H,17,18)
InChIKeyQXZKFNWTMGNZSC-UHFFFAOYSA-N
XLogP2.84
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid
CID 79269154
4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol
CID 82981508
2-[tert-butyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 79268622
2-[tert-butyl-[(2,3-dichlorophenyl)methyl]amino]acetic acid
CID 79269061
2-[tert-butyl-[(4-tert-butylphenyl)methyl]amino]acetic acid
CID 79269645
2-[tert-butyl-[(2-methylquinolin-4-yl)methyl]amino]acetic acid
CID 79262765
2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid
CID 136529288
2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid
CID 79268382
4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 70545209
2-[(5-bromo-2-hydroxybenzoyl)-ethylamino]acetic acid
CID 107729311
4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol
CID 82981356
3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042440

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-hydroxyphenyl)methyl-tert-butylamino]acetic acid?
The IUPAC name of 2-[(5-bromo-2-hydroxyphenyl)methyl-tert-butylamino]acetic acid (CID 107740168) is 2-[(5-bromo-2-hydroxyphenyl)methyl-tert-butylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-2-hydroxyphenyl)methyl-tert-butylamino]acetic acid?
The canonical SMILES for 2-[(5-bromo-2-hydroxyphenyl)methyl-tert-butylamino]acetic acid is CC(C)(C)N(CC(=O)O)Cc1cc(Br)ccc1O.
What is the InChIKey of 2-[(5-bromo-2-hydroxyphenyl)methyl-tert-butylamino]acetic acid?
The InChIKey is QXZKFNWTMGNZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-13(2,3)15(8-12(17)18)7-9-6-10(14)4-5-11(9)16/h4-6,16H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[(5-bromo-2-hydroxyphenyl)methyl-tert-butylamino]acetic acid?
2-[(5-bromo-2-hydroxyphenyl)methyl-tert-butylamino]acetic acid has a molecular weight of 316.19 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-hydroxyphenyl)methyl-tert-butylamino]acetic acid is sourced from PubChem (CID 107740168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).