3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid

C11H14BrNO3 — CID 91399058

IUPAC3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCC(C(=O)O)C(O)NCc1cccc(Br)c1
InChIInChI=1S/C11H14BrNO3/c1-7(11(15)16)10(14)13-6-8-3-2-4-9(12)5-8/h2-5,7,10,13-14H,6H2,1H3,(H,15,16)
InChIKeySSFTUMRERSBIKO-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.58
Rot. Bonds5

About 3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid

3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 91399058) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID91399058
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCC(C(=O)O)C(O)NCc1cccc(Br)c1
InChIInChI=1S/C11H14BrNO3/c1-7(11(15)16)10(14)13-6-8-3-2-4-9(12)5-8/h2-5,7,10,13-14H,6H2,1H3,(H,15,16)
InChIKeySSFTUMRERSBIKO-UHFFFAOYSA-N
XLogP1.58
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid
CID 5005575
(2R)-2-[(3-bromophenyl)methylamino]-N-methylpropanamide
CID 103735692
N-[(3-bromophenyl)methyl]-1-phenylethanamine
CID 2756844
N-[(3-bromophenyl)methyl]butan-2-amine
CID 4717076
(3R)-3-[(3-bromophenyl)methylamino]butan-1-ol
CID 103854762
N-[(3-bromophenyl)methyl]-4-hydroxypentanamide
CID 79192945
3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid
CID 113415870
(2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 70477172
(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 30070773
N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride
CID 17291404
N-[(3-bromophenyl)methyl]-2,6-dimethylheptan-4-amine
CID 63454056
N-[(3-bromophenyl)methyl]-2-methyl-1-phenylpropan-1-amine
CID 43225620

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid (CID 91399058) is 3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid is CC(C(=O)O)C(O)NCc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is SSFTUMRERSBIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-7(11(15)16)10(14)13-6-8-3-2-4-9(12)5-8/h2-5,7,10,13-14H,6H2,1H3,(H,15,16).
What are the key properties of 3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid?
3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 288.14 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 91399058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).