3-bromo-N-(3-pyrrolidin-1-ylpropyl)benzamide

C14H19BrN2O — CID 60668607

IUPAC3-bromo-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1cccc(Br)c1
InChIInChI=1S/C14H19BrN2O/c15-13-6-3-5-12(11-13)14(18)16-7-4-10-17-8-1-2-9-17/h3,5-6,11H,1-2,4,7-10H2,(H,16,18)
InChIKeyQERUYQVMWBYZRE-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.66
Rot. Bonds5

About 3-bromo-N-(3-pyrrolidin-1-ylpropyl)benzamide

3-bromo-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 60668607) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-bromo-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID60668607
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name3-bromo-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1cccc(Br)c1
InChIInChI=1S/C14H19BrN2O/c15-13-6-3-5-12(11-13)14(18)16-7-4-10-17-8-1-2-9-17/h3,5-6,11H,1-2,4,7-10H2,(H,16,18)
InChIKeyQERUYQVMWBYZRE-UHFFFAOYSA-N
XLogP2.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 3-bromo-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 60668607) is 3-bromo-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-bromo-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 3-bromo-N-(3-pyrrolidin-1-ylpropyl)benzamide is O=C(NCCCN1CCCC1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is QERUYQVMWBYZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c15-13-6-3-5-12(11-13)14(18)16-7-4-10-17-8-1-2-9-17/h3,5-6,11H,1-2,4,7-10H2,(H,16,18).
What are the key properties of 3-bromo-N-(3-pyrrolidin-1-ylpropyl)benzamide?
3-bromo-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 311.22 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 60668607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).