2-(4-bromophenoxy)ethyl 3-aminobenzoate

C15H14BrNO3 — CID 60665379

IUPAC2-(4-bromophenoxy)ethyl 3-aminobenzoate
SMILESNc1cccc(C(=O)OCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C15H14BrNO3/c16-12-4-6-14(7-5-12)19-8-9-20-15(18)11-2-1-3-13(17)10-11/h1-7,10H,8-9,17H2
InChIKeyKREXZXOGKSABSA-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.27
Rot. Bonds5

About 2-(4-bromophenoxy)ethyl 3-aminobenzoate

2-(4-bromophenoxy)ethyl 3-aminobenzoate (PubChem CID 60665379) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 3-aminobenzoate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 3-aminobenzoate
PubChem CID60665379
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name2-(4-bromophenoxy)ethyl 3-aminobenzoate
SMILESNc1cccc(C(=O)OCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C15H14BrNO3/c16-12-4-6-14(7-5-12)19-8-9-20-15(18)11-2-1-3-13(17)10-11/h1-7,10H,8-9,17H2
InChIKeyKREXZXOGKSABSA-UHFFFAOYSA-N
XLogP3.27
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenoxy)ethyl 4-aminobenzoate
CID 60643099
2-(4-bromophenoxy)ethyl 3-(4-hydroxyphenyl)benzoate
CID 2414639
4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308187
bis(2-phenoxyethyl) benzene-1,2-dicarboxylate;bis(2-phenoxyethyl) benzene-1,3-dicarboxylate
CID 167602955
2-phenoxyethyl 3-sulfanylbenzoate
CID 107018511
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
2-cyanoethyl 3-aminobenzoate
CID 163381555
2-(4-bromophenoxy)ethyl 4-oxo-4-phenylbutanoate
CID 55324989
3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate
CID 17161422
tetradecyl 3-aminobenzoate
CID 139931873
5-amino-2-[2-(4-bromophenoxy)ethoxy]benzamide
CID 106956131

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 3-aminobenzoate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 3-aminobenzoate (CID 60665379) is 2-(4-bromophenoxy)ethyl 3-aminobenzoate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 3-aminobenzoate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 3-aminobenzoate is Nc1cccc(C(=O)OCCOc2ccc(Br)cc2)c1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 3-aminobenzoate?
The InChIKey is KREXZXOGKSABSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c16-12-4-6-14(7-5-12)19-8-9-20-15(18)11-2-1-3-13(17)10-11/h1-7,10H,8-9,17H2.
What are the key properties of 2-(4-bromophenoxy)ethyl 3-aminobenzoate?
2-(4-bromophenoxy)ethyl 3-aminobenzoate has a molecular weight of 336.19 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 3-aminobenzoate is sourced from PubChem (CID 60665379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).