[2-(benzylamino)-3-bromophenyl] butanoate

C17H18BrNO2 — CID 66718452

IUPAC[2-(benzylamino)-3-bromophenyl] butanoate
SMILESCCCC(=O)Oc1cccc(Br)c1NCc1ccccc1
InChIInChI=1S/C17H18BrNO2/c1-2-7-16(20)21-15-11-6-10-14(18)17(15)19-12-13-8-4-3-5-9-13/h3-6,8-11,19H,2,7,12H2,1H3
InChIKeyWHKGZNXECWNJTC-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.77
Rot. Bonds6

About [2-(benzylamino)-3-bromophenyl] butanoate

[2-(benzylamino)-3-bromophenyl] butanoate (PubChem CID 66718452) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is [2-(benzylamino)-3-bromophenyl] butanoate.

Molecular Properties

Compound Name[2-(benzylamino)-3-bromophenyl] butanoate
PubChem CID66718452
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name[2-(benzylamino)-3-bromophenyl] butanoate
SMILESCCCC(=O)Oc1cccc(Br)c1NCc1ccccc1
InChIInChI=1S/C17H18BrNO2/c1-2-7-16(20)21-15-11-6-10-14(18)17(15)19-12-13-8-4-3-5-9-13/h3-6,8-11,19H,2,7,12H2,1H3
InChIKeyWHKGZNXECWNJTC-UHFFFAOYSA-N
XLogP4.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-3-bromophenyl] butanoate?
The IUPAC name of [2-(benzylamino)-3-bromophenyl] butanoate (CID 66718452) is [2-(benzylamino)-3-bromophenyl] butanoate.
What is the SMILES notation for [2-(benzylamino)-3-bromophenyl] butanoate?
The canonical SMILES for [2-(benzylamino)-3-bromophenyl] butanoate is CCCC(=O)Oc1cccc(Br)c1NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-3-bromophenyl] butanoate?
The InChIKey is WHKGZNXECWNJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-2-7-16(20)21-15-11-6-10-14(18)17(15)19-12-13-8-4-3-5-9-13/h3-6,8-11,19H,2,7,12H2,1H3.
What are the key properties of [2-(benzylamino)-3-bromophenyl] butanoate?
[2-(benzylamino)-3-bromophenyl] butanoate has a molecular weight of 348.24 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-3-bromophenyl] butanoate is sourced from PubChem (CID 66718452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).