2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid

C17H18BrNO3 — CID 44554248

IUPAC2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid
SMILESCC(Cc1ccc(O)cc1)(NCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C17H18BrNO3/c1-17(16(21)22,10-12-5-7-15(20)8-6-12)19-11-13-3-2-4-14(18)9-13/h2-9,19-20H,10-11H2,1H3,(H,21,22)
InChIKeyBNHVNTJRKYKYNH-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.33
Rot. Bonds6

About 2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid

2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid (PubChem CID 44554248) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid
PubChem CID44554248
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid
SMILESCC(Cc1ccc(O)cc1)(NCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C17H18BrNO3/c1-17(16(21)22,10-12-5-7-15(20)8-6-12)19-11-13-3-2-4-14(18)9-13/h2-9,19-20H,10-11H2,1H3,(H,21,22)
InChIKeyBNHVNTJRKYKYNH-UHFFFAOYSA-N
XLogP3.33
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
CID 67025353
(2R)-2-[(3-bromophenyl)methylamino]-2-methylbutanamide
CID 97341035
(2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 141089524
2-[(3-bromophenyl)methylamino]-2-methylpropan-1-ol
CID 4715466
(2S)-2-[deuterio(methyl)amino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid
CID 87409389
(2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 70477172
2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid
CID 78969372
N-[(3-bromophenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17331375
2-(3-bromophenyl)-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 100702626
2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62820601
2-[(4-bromophenyl)methylamino]-2-methylpentanoic acid
CID 43619765
2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129319

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid (CID 44554248) is 2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid is CC(Cc1ccc(O)cc1)(NCc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid?
The InChIKey is BNHVNTJRKYKYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-17(16(21)22,10-12-5-7-15(20)8-6-12)19-11-13-3-2-4-14(18)9-13/h2-9,19-20H,10-11H2,1H3,(H,21,22).
What are the key properties of 2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid?
2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid has a molecular weight of 364.24 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 44554248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).