3-bromo-N-(4-phenylbutyl)benzamide

C17H18BrNO — CID 2057509

IUPAC3-bromo-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H18BrNO/c18-16-11-6-10-15(13-16)17(20)19-12-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,10-11,13H,4-5,9,12H2,(H,19,20)
InChIKeyCMRFUBZKCBYNRV-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.20
Rot. Bonds6

About 3-bromo-N-(4-phenylbutyl)benzamide

3-bromo-N-(4-phenylbutyl)benzamide (PubChem CID 2057509) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 3-bromo-N-(4-phenylbutyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(4-phenylbutyl)benzamide
PubChem CID2057509
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name3-bromo-N-(4-phenylbutyl)benzamide
SMILESO=C(NCCCCc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H18BrNO/c18-16-11-6-10-15(13-16)17(20)19-12-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,10-11,13H,4-5,9,12H2,(H,19,20)
InChIKeyCMRFUBZKCBYNRV-UHFFFAOYSA-N
XLogP4.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-phenylbutyl)benzamide?
The IUPAC name of 3-bromo-N-(4-phenylbutyl)benzamide (CID 2057509) is 3-bromo-N-(4-phenylbutyl)benzamide.
What is the SMILES notation for 3-bromo-N-(4-phenylbutyl)benzamide?
The canonical SMILES for 3-bromo-N-(4-phenylbutyl)benzamide is O=C(NCCCCc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(4-phenylbutyl)benzamide?
The InChIKey is CMRFUBZKCBYNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c18-16-11-6-10-15(13-16)17(20)19-12-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,10-11,13H,4-5,9,12H2,(H,19,20).
What are the key properties of 3-bromo-N-(4-phenylbutyl)benzamide?
3-bromo-N-(4-phenylbutyl)benzamide has a molecular weight of 332.24 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-phenylbutyl)benzamide is sourced from PubChem (CID 2057509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).