5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid

C12H16BrNO3 — CID 115122675

IUPAC5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid
SMILESO=C(O)CCC(O)CNCc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO3/c13-10-3-1-9(2-4-10)7-14-8-11(15)5-6-12(16)17/h1-4,11,14-15H,5-8H2,(H,16,17)
InChIKeyJYGPWMOHNDDQJC-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.76
Rot. Bonds7

About 5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid

5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid (PubChem CID 115122675) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid.

Molecular Properties

Compound Name5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid
PubChem CID115122675
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid
SMILESO=C(O)CCC(O)CNCc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO3/c13-10-3-1-9(2-4-10)7-14-8-11(15)5-6-12(16)17/h1-4,11,14-15H,5-8H2,(H,16,17)
InChIKeyJYGPWMOHNDDQJC-UHFFFAOYSA-N
XLogP1.76
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-5-[(4-propylphenyl)methylamino]pentanoic acid
CID 115122682
5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid
CID 115122702
2-[4-[(2-hydroxypentylamino)methyl]phenyl]acetic acid
CID 103268434
4-hydroxy-5-(1H-pyrrol-2-ylmethylamino)pentanoic acid
CID 115122693
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid
CID 120512028
5-[(2,5-dimethylphenyl)methylamino]-4-hydroxypentanoic acid
CID 115122672
1-[(4-bromophenyl)methylamino]-3-cyclopentylpropan-2-ol
CID 103157168
4-hydroxy-5-[2-(4-methoxyphenyl)ethylamino]pentanoic acid
CID 115122769
1-(benzylamino)-3-(4-bromophenoxy)propan-2-ol
CID 10359618
4-amino-1-(benzylamino)butan-2-ol
CID 112511959
3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid
CID 115123036

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid?
The IUPAC name of 5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid (CID 115122675) is 5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid.
What is the SMILES notation for 5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid?
The canonical SMILES for 5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid is O=C(O)CCC(O)CNCc1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid?
The InChIKey is JYGPWMOHNDDQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c13-10-3-1-9(2-4-10)7-14-8-11(15)5-6-12(16)17/h1-4,11,14-15H,5-8H2,(H,16,17).
What are the key properties of 5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid?
5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid has a molecular weight of 302.17 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methylamino]-4-hydroxypentanoic acid is sourced from PubChem (CID 115122675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).