N-[(3-bromopiperidin-4-yl)methyl]benzamide

C13H17BrN2O — CID 141477897

IUPACN-[(3-bromopiperidin-4-yl)methyl]benzamide
SMILESO=C(NCC1CCNCC1Br)c1ccccc1
InChIInChI=1S/C13H17BrN2O/c14-12-9-15-7-6-11(12)8-16-13(17)10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,16,17)
InChIKeyDAJNTQUZJSIVCJ-UHFFFAOYSA-N
MW297.20 g/mol
LogP1.79
Rot. Bonds3

About N-[(3-bromopiperidin-4-yl)methyl]benzamide

N-[(3-bromopiperidin-4-yl)methyl]benzamide (PubChem CID 141477897) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is N-[(3-bromopiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3-bromopiperidin-4-yl)methyl]benzamide
PubChem CID141477897
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC NameN-[(3-bromopiperidin-4-yl)methyl]benzamide
SMILESO=C(NCC1CCNCC1Br)c1ccccc1
InChIInChI=1S/C13H17BrN2O/c14-12-9-15-7-6-11(12)8-16-13(17)10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,16,17)
InChIKeyDAJNTQUZJSIVCJ-UHFFFAOYSA-N
XLogP1.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromopiperidin-4-yl)methyl]benzamide?
The IUPAC name of N-[(3-bromopiperidin-4-yl)methyl]benzamide (CID 141477897) is N-[(3-bromopiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for N-[(3-bromopiperidin-4-yl)methyl]benzamide?
The canonical SMILES for N-[(3-bromopiperidin-4-yl)methyl]benzamide is O=C(NCC1CCNCC1Br)c1ccccc1.
What is the InChIKey of N-[(3-bromopiperidin-4-yl)methyl]benzamide?
The InChIKey is DAJNTQUZJSIVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c14-12-9-15-7-6-11(12)8-16-13(17)10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,16,17).
What are the key properties of N-[(3-bromopiperidin-4-yl)methyl]benzamide?
N-[(3-bromopiperidin-4-yl)methyl]benzamide has a molecular weight of 297.20 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromopiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 141477897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).