4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid

C16H16BrNO3 — CID 103244798

IUPAC4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCNCc2ccccc2Br)cc1
InChIInChI=1S/C16H16BrNO3/c17-15-4-2-1-3-13(15)11-18-9-10-21-14-7-5-12(6-8-14)16(19)20/h1-8,18H,9-11H2,(H,19,20)
InChIKeyKFPIEYKFQQRNPB-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.32
Rot. Bonds7

About 4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid

4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid (PubChem CID 103244798) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid
PubChem CID103244798
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCNCc2ccccc2Br)cc1
InChIInChI=1S/C16H16BrNO3/c17-15-4-2-1-3-13(15)11-18-9-10-21-14-7-5-12(6-8-14)16(19)20/h1-8,18H,9-11H2,(H,19,20)
InChIKeyKFPIEYKFQQRNPB-UHFFFAOYSA-N
XLogP3.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-bromophenyl)methyl]-2-phenoxyethanamine
CID 60657804
2-(2-bromophenyl)-N-[2-(4-chlorophenoxy)ethyl]acetamide
CID 113099511
4-[2-(furan-3-ylmethylamino)ethoxy]benzoic acid
CID 103267862
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-[2-(1,2-oxazol-3-ylmethylamino)ethoxy]benzoic acid
CID 103259736
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
4-[(2-bromophenyl)methylamino]butanoic acid
CID 43473326
4-[2-(2-cyclopropylethylamino)ethoxy]benzoic acid
CID 103255061
4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid
CID 103237002
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744
4-[2-[2-(2-amino-2-oxoethoxy)ethylamino]ethoxy]benzoic acid
CID 106238465
4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid
CID 103251727

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid (CID 103244798) is 4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid is O=C(O)c1ccc(OCCNCc2ccccc2Br)cc1.
What is the InChIKey of 4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid?
The InChIKey is KFPIEYKFQQRNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c17-15-4-2-1-3-13(15)11-18-9-10-21-14-7-5-12(6-8-14)16(19)20/h1-8,18H,9-11H2,(H,19,20).
What are the key properties of 4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid?
4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid has a molecular weight of 350.21 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid is sourced from PubChem (CID 103244798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).