2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid

C16H24BrNO4 — CID 122128133

IUPAC2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCCOc1cc(CNCC(CC(C)C)C(=O)O)cc(Br)c1O
InChIInChI=1S/C16H24BrNO4/c1-4-22-14-7-11(6-13(17)15(14)19)8-18-9-12(16(20)21)5-10(2)3/h6-7,10,12,18-19H,4-5,8-9H2,1-3H3,(H,20,21)
InChIKeyCKCNHPITVLKXEW-UHFFFAOYSA-N
MW374.28 g/mol
LogP3.39
Rot. Bonds9

About 2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid

2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122128133) has the molecular formula C16H24BrNO4 and a molecular weight of 374.28 g/mol. Its IUPAC name is 2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122128133
Molecular FormulaC16H24BrNO4
Molecular Weight374.28 g/mol
Exact Mass373.09
IUPAC Name2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCCOc1cc(CNCC(CC(C)C)C(=O)O)cc(Br)c1O
InChIInChI=1S/C16H24BrNO4/c1-4-22-14-7-11(6-13(17)15(14)19)8-18-9-12(16(20)21)5-10(2)3/h6-7,10,12,18-19H,4-5,8-9H2,1-3H3,(H,20,21)
InChIKeyCKCNHPITVLKXEW-UHFFFAOYSA-N
XLogP3.39
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073056
2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073262
(2S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124001
2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122127958
2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127736
4-(2-aminopropyl)-2-bromo-6-ethoxyphenol
CID 79020961
2,6-dibromo-4-[(2-methoxypropylamino)methyl]phenol
CID 107741128
2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073113
2-[2-bromo-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63057169
4-(3-aminobutyl)-2-bromo-6-ethoxyphenol
CID 83954219
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012
2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127698

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid (CID 122128133) is 2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid is CCOc1cc(CNCC(CC(C)C)C(=O)O)cc(Br)c1O.
What is the InChIKey of 2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is CKCNHPITVLKXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO4/c1-4-22-14-7-11(6-13(17)15(14)19)8-18-9-12(16(20)21)5-10(2)3/h6-7,10,12,18-19H,4-5,8-9H2,1-3H3,(H,20,21).
What are the key properties of 2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 374.28 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122128133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).