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

C11H14BrNO3 — CID 64669698

IUPAC2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid
SMILESCCC(Oc1ccc(Br)cc1CN)C(=O)O
InChIInChI=1S/C11H14BrNO3/c1-2-9(11(14)15)16-10-4-3-8(12)5-7(10)6-13/h3-5,9H,2,6,13H2,1H3,(H,14,15)
InChIKeyCKHJUDAIINQSKN-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.15
Rot. Bonds5

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

2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid (PubChem CID 64669698) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid
PubChem CID64669698
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid
SMILESCCC(Oc1ccc(Br)cc1CN)C(=O)O
InChIInChI=1S/C11H14BrNO3/c1-2-9(11(14)15)16-10-4-3-8(12)5-7(10)6-13/h3-5,9H,2,6,13H2,1H3,(H,14,15)
InChIKeyCKHJUDAIINQSKN-UHFFFAOYSA-N
XLogP2.15
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
CID 83049346
2-(4-bromo-2-cyanophenoxy)butanoic acid
CID 83145907
2-[2-(2-aminobutyl)-4-bromophenoxy]butanamide
CID 62900256
2-[2-(aminomethyl)-4-bromophenoxy]-N,N-diethylpropanamide
CID 43125653
[5-bromo-2-(3-methylbutan-2-yloxy)phenyl]methanamine
CID 114889945
2-[4-(4-bromo-2-fluorophenoxy)-2-fluorophenoxy]butanoic acid
CID 57100137
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
2-[2-(aminomethyl)-4-methoxyphenoxy]pentanoic acid
CID 83037941
3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
ethyl 2-(2,4-dibromophenoxy)butanoate
CID 60730897
2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]butanamide
CID 63057352
2-(4-bromo-2,3-dimethylphenoxy)butanoic acid
CID 69202867

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid?
The IUPAC name of 2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid (CID 64669698) is 2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid.
What is the SMILES notation for 2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid?
The canonical SMILES for 2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid is CCC(Oc1ccc(Br)cc1CN)C(=O)O.
What is the InChIKey of 2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid?
The InChIKey is CKHJUDAIINQSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-2-9(11(14)15)16-10-4-3-8(12)5-7(10)6-13/h3-5,9H,2,6,13H2,1H3,(H,14,15).
What are the key properties of 2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid?
2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid has a molecular weight of 288.14 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-bromophenoxy]butanoic acid is sourced from PubChem (CID 64669698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).