2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid

C12H16BrNO3 — CID 63051846

IUPAC2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid
SMILESCC(N)Cc1ccc(OC(C)C(=O)O)c(Br)c1
InChIInChI=1S/C12H16BrNO3/c1-7(14)5-9-3-4-11(10(13)6-9)17-8(2)12(15)16/h3-4,6-8H,5,14H2,1-2H3,(H,15,16)
InChIKeyLZTWEVOPQHZNMV-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.19
Rot. Bonds5

About 2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid

2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid (PubChem CID 63051846) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid
PubChem CID63051846
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid
SMILESCC(N)Cc1ccc(OC(C)C(=O)O)c(Br)c1
InChIInChI=1S/C12H16BrNO3/c1-7(14)5-9-3-4-11(10(13)6-9)17-8(2)12(15)16/h3-4,6-8H,5,14H2,1-2H3,(H,15,16)
InChIKeyLZTWEVOPQHZNMV-UHFFFAOYSA-N
XLogP2.19
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-aminopropyl)-2-bromophenoxy]-N,N-dimethylacetamide
CID 55148691
2-[4-(2-aminopropyl)-2-bromophenoxy]-N-methyl-N-propan-2-ylacetamide
CID 63050484
(2S)-2-(2-bromo-4-propan-2-ylphenoxy)propanoic acid
CID 42207548
2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid
CID 64662793
1-[3-bromo-4-(2-fluoroethoxy)phenyl]propan-2-amine
CID 80696097
1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine
CID 104648836
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]propan-2-amine
CID 63052009
2-[4-(2-aminopropyl)-2-bromophenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 63052526
2-[4-(2-aminopropyl)-2-bromophenoxy]-N-cyclopropyl-N-methylacetamide
CID 63051843
2-[2-bromo-4-(hydroxymethyl)phenoxy]-N-methylpropanamide
CID 63052142
2-[4-(2-aminopropyl)-2-methoxyphenoxy]-N,N-dimethylpropanamide
CID 60908130
1-(3-bromo-4-methylphenyl)propan-2-amine
CID 83710327

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid?
The IUPAC name of 2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid (CID 63051846) is 2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid.
What is the SMILES notation for 2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid?
The canonical SMILES for 2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid is CC(N)Cc1ccc(OC(C)C(=O)O)c(Br)c1.
What is the InChIKey of 2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid?
The InChIKey is LZTWEVOPQHZNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-7(14)5-9-3-4-11(10(13)6-9)17-8(2)12(15)16/h3-4,6-8H,5,14H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid?
2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid is sourced from PubChem (CID 63051846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).