(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone

C15H20BrNO2 — CID 80677906

IUPAC(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCC(Br)C2)cc1
InChIInChI=1S/C15H20BrNO2/c1-2-3-10-19-14-6-4-12(5-7-14)15(18)17-9-8-13(16)11-17/h4-7,13H,2-3,8-11H2,1H3
InChIKeyAGSXWEDCIXFFEH-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.47
Rot. Bonds5

About (3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone

(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone (PubChem CID 80677906) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is (3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone.

Molecular Properties

Compound Name(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
PubChem CID80677906
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCC(Br)C2)cc1
InChIInChI=1S/C15H20BrNO2/c1-2-3-10-19-14-6-4-12(5-7-14)15(18)17-9-8-13(16)11-17/h4-7,13H,2-3,8-11H2,1H3
InChIKeyAGSXWEDCIXFFEH-UHFFFAOYSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone?
The IUPAC name of (3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone (CID 80677906) is (3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone.
What is the SMILES notation for (3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone?
The canonical SMILES for (3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone is CCCCOc1ccc(C(=O)N2CCC(Br)C2)cc1.
What is the InChIKey of (3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone?
The InChIKey is AGSXWEDCIXFFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-2-3-10-19-14-6-4-12(5-7-14)15(18)17-9-8-13(16)11-17/h4-7,13H,2-3,8-11H2,1H3.
What are the key properties of (3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone?
(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone has a molecular weight of 326.23 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone is sourced from PubChem (CID 80677906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).