2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid

C14H20BrNO3 — CID 64662793

IUPAC2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid
SMILESCCC(N)Cc1ccc(OC(CC)C(=O)O)c(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-3-10(16)7-9-5-6-13(11(15)8-9)19-12(4-2)14(17)18/h5-6,8,10,12H,3-4,7,16H2,1-2H3,(H,17,18)
InChIKeyBXPNMOWHFDFDBU-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.97
Rot. Bonds7

About 2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid

2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid (PubChem CID 64662793) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid
PubChem CID64662793
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid
SMILESCCC(N)Cc1ccc(OC(CC)C(=O)O)c(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-3-10(16)7-9-5-6-13(11(15)8-9)19-12(4-2)14(17)18/h5-6,8,10,12H,3-4,7,16H2,1-2H3,(H,17,18)
InChIKeyBXPNMOWHFDFDBU-UHFFFAOYSA-N
XLogP2.97
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
CID 63052363
2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid
CID 63051846
2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid
CID 107739980
2-(2-bromophenoxy)butanoic acid
CID 18786119
2-[2-(2-aminobutyl)phenoxy]butanoic acid
CID 64661989
2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid
CID 54452091
1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine
CID 63421771
2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
CID 83049346
2-(4-bromo-2,3-dimethylphenoxy)butanoic acid
CID 69202867
2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid
CID 64669698
2-[2-(2-aminobutyl)-4-bromophenoxy]butanamide
CID 62900256

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid?
The IUPAC name of 2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid (CID 64662793) is 2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid.
What is the SMILES notation for 2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid?
The canonical SMILES for 2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid is CCC(N)Cc1ccc(OC(CC)C(=O)O)c(Br)c1.
What is the InChIKey of 2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid?
The InChIKey is BXPNMOWHFDFDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-3-10(16)7-9-5-6-13(11(15)8-9)19-12(4-2)14(17)18/h5-6,8,10,12H,3-4,7,16H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid?
2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid has a molecular weight of 330.22 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 2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid is sourced from PubChem (CID 64662793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).