4-[(2-bromophenyl)methylamino]butanoic acid

C11H14BrNO2 — CID 43473326

IUPAC4-[(2-bromophenyl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccccc1Br
InChIInChI=1S/C11H14BrNO2/c12-10-5-2-1-4-9(10)8-13-7-3-6-11(14)15/h1-2,4-5,13H,3,6-8H2,(H,14,15)
InChIKeyCSZXKZBXKVBUIU-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.40
Rot. Bonds6

About 4-[(2-bromophenyl)methylamino]butanoic acid

4-[(2-bromophenyl)methylamino]butanoic acid (PubChem CID 43473326) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-bromophenyl)methylamino]butanoic acid
PubChem CID43473326
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name4-[(2-bromophenyl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccccc1Br
InChIInChI=1S/C11H14BrNO2/c12-10-5-2-1-4-9(10)8-13-7-3-6-11(14)15/h1-2,4-5,13H,3,6-8H2,(H,14,15)
InChIKeyCSZXKZBXKVBUIU-UHFFFAOYSA-N
XLogP2.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(ethoxymethyl)phenyl]methylamino]butanoic acid
CID 54861751
4-[3-(2-bromophenyl)propanoylamino]butanoic acid
CID 75428748
3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid
CID 115729925
2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid
CID 103244811
5-[(2-formylphenyl)methylamino]pentanoic acid;hydrochloride
CID 71418371
N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine
CID 107319905
4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid
CID 112617701
4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613
4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid
CID 62083449
4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid
CID 122006510
4-[(2-methoxy-3-pyridinyl)methylamino]butanoic acid
CID 60859167
4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid
CID 103244798

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(2-bromophenyl)methylamino]butanoic acid (CID 43473326) is 4-[(2-bromophenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-bromophenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(2-bromophenyl)methylamino]butanoic acid is O=C(O)CCCNCc1ccccc1Br.
What is the InChIKey of 4-[(2-bromophenyl)methylamino]butanoic acid?
The InChIKey is CSZXKZBXKVBUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c12-10-5-2-1-4-9(10)8-13-7-3-6-11(14)15/h1-2,4-5,13H,3,6-8H2,(H,14,15).
What are the key properties of 4-[(2-bromophenyl)methylamino]butanoic acid?
4-[(2-bromophenyl)methylamino]butanoic acid has a molecular weight of 272.14 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methylamino]butanoic acid is sourced from PubChem (CID 43473326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).