3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid

C15H20BrNO3 — CID 65054534

IUPAC3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid
SMILESCCC(c1cc(Br)ccc1O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C15H20BrNO3/c1-2-13(12-9-10(16)3-6-14(12)18)17(11-4-5-11)8-7-15(19)20/h3,6,9,11,13,18H,2,4-5,7-8H2,1H3,(H,19,20)
InChIKeyXKPYWNPFNOYEAX-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.54
Rot. Bonds7

About 3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid

3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid (PubChem CID 65054534) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid
PubChem CID65054534
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid
SMILESCCC(c1cc(Br)ccc1O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C15H20BrNO3/c1-2-13(12-9-10(16)3-6-14(12)18)17(11-4-5-11)8-7-15(19)20/h3,6,9,11,13,18H,2,4-5,7-8H2,1H3,(H,19,20)
InChIKeyXKPYWNPFNOYEAX-UHFFFAOYSA-N
XLogP3.54
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[cyclopropyl-[1-(2,5-dihydroxyphenyl)ethyl]amino]propanoic acid
CID 65055025
2-[1-(5-bromo-2-hydroxyphenyl)propyl-(2-methoxyethyl)amino]acetic acid
CID 65067800
3-[cyclopropyl-[1-(4-hydroxy-3-methoxyphenyl)ethyl]amino]propanoic acid
CID 65059099
3-[1-(4-bromophenyl)propyl-methylamino]propanoic acid
CID 65062958
3-[cyclopropyl(1-methoxybutan-2-yl)amino]propanoic acid
CID 65054827
4-bromo-2-[1-[cyclopentyl(methyl)amino]ethyl]phenol
CID 82974436
4-bromo-2-[1-[cyclohexyl(methyl)amino]ethyl]phenol
CID 82974466
3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid
CID 60845778
3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid
CID 60845609
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid
CID 54959622
4-bromo-2-[1-[(3-methylcyclobutyl)amino]propyl]phenol
CID 113467135
2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]propyl]-4-bromophenol
CID 79644858

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid (CID 65054534) is 3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid is CCC(c1cc(Br)ccc1O)N(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid?
The InChIKey is XKPYWNPFNOYEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-2-13(12-9-10(16)3-6-14(12)18)17(11-4-5-11)8-7-15(19)20/h3,6,9,11,13,18H,2,4-5,7-8H2,1H3,(H,19,20).
What are the key properties of 3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid?
3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-2-hydroxyphenyl)propyl-cyclopropylamino]propanoic acid is sourced from PubChem (CID 65054534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).