4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid

C13H18BrNO3 — CID 122035910

IUPAC4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid
SMILESCOc1ccc(C(C)NCCCC(=O)O)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-9(15-7-3-4-13(16)17)11-6-5-10(18-2)8-12(11)14/h5-6,8-9,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyIIMNEGNZICXRCT-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.97
Rot. Bonds7

About 4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid

4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid (PubChem CID 122035910) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid
PubChem CID122035910
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid
SMILESCOc1ccc(C(C)NCCCC(=O)O)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-9(15-7-3-4-13(16)17)11-6-5-10(18-2)8-12(11)14/h5-6,8-9,15H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyIIMNEGNZICXRCT-UHFFFAOYSA-N
XLogP2.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]amino]-N,N-dimethylpropanamide
CID 97336153
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
N-cyclopropyl-4-[1-(2,4-dibromophenyl)ethylamino]butanamide
CID 79394511
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid
CID 81371134
3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid
CID 24706938
2-[1-(butylamino)ethyl]-5-methoxyphenol
CID 43200995
1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea
CID 75518192
2-[1-(2-bromo-4-methoxyphenyl)ethyl-methylamino]acetic acid
CID 122035412
4-[1-(4-methoxyphenyl)propylamino]butanoic acid
CID 54920949
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
(2R)-2-[1-(2-bromo-4-methoxyphenyl)ethylamino]-3-phenylpropanoic acid
CID 122037769
4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid
CID 60782934

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid?
The IUPAC name of 4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid (CID 122035910) is 4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid.
What is the SMILES notation for 4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid?
The canonical SMILES for 4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid is COc1ccc(C(C)NCCCC(=O)O)c(Br)c1.
What is the InChIKey of 4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid?
The InChIKey is IIMNEGNZICXRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9(15-7-3-4-13(16)17)11-6-5-10(18-2)8-12(11)14/h5-6,8-9,15H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid?
4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid has a molecular weight of 316.20 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bromo-4-methoxyphenyl)ethylamino]butanoic acid is sourced from PubChem (CID 122035910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).