5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid

C13H18BrNO3 — CID 115122702

IUPAC5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid
SMILESCc1ccc(Br)cc1CNCC(O)CCC(=O)O
InChIInChI=1S/C13H18BrNO3/c1-9-2-3-11(14)6-10(9)7-15-8-12(16)4-5-13(17)18/h2-3,6,12,15-16H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyWCDXECMMJJMYEH-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.07
Rot. Bonds7

About 5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid

5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid (PubChem CID 115122702) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid.

Molecular Properties

Compound Name5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid
PubChem CID115122702
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid
SMILESCc1ccc(Br)cc1CNCC(O)CCC(=O)O
InChIInChI=1S/C13H18BrNO3/c1-9-2-3-11(14)6-10(9)7-15-8-12(16)4-5-13(17)18/h2-3,6,12,15-16H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyWCDXECMMJJMYEH-UHFFFAOYSA-N
XLogP2.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,5-dimethylphenyl)methylamino]-4-hydroxypentanoic acid
CID 115122672
3-amino-4-[(5-bromo-2-methylphenyl)methylamino]butanoic acid
CID 115241707
5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid
CID 115122675
5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid
CID 115122644
4-[[(5-bromo-2-methylphenyl)methylamino]methyl]benzoic acid
CID 115221859
3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol
CID 115122353
4-[(5-bromo-2-methylphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 115164597
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
N-[(5-bromo-2-methylphenyl)methyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115255028
1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol
CID 115121662
4-hydroxy-5-[(4-propylphenyl)methylamino]pentanoic acid
CID 115122682
4-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308129

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid?
The IUPAC name of 5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid (CID 115122702) is 5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid.
What is the SMILES notation for 5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid?
The canonical SMILES for 5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid is Cc1ccc(Br)cc1CNCC(O)CCC(=O)O.
What is the InChIKey of 5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid?
The InChIKey is WCDXECMMJJMYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9-2-3-11(14)6-10(9)7-15-8-12(16)4-5-13(17)18/h2-3,6,12,15-16H,4-5,7-8H2,1H3,(H,17,18).
What are the key properties of 5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid?
5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid has a molecular weight of 316.19 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid is sourced from PubChem (CID 115122702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).