[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone

C17H24BrNO2 — CID 102787971

IUPAC[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCC(C)C2CBr)cc1
InChIInChI=1S/C17H24BrNO2/c1-3-4-11-21-15-7-5-14(6-8-15)17(20)19-10-9-13(2)16(19)12-18/h5-8,13,16H,3-4,9-12H2,1-2H3
InChIKeyOZMFLYQOSSBFBD-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.11
Rot. Bonds6

About [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone (PubChem CID 102787971) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone
PubChem CID102787971
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCC(C)C2CBr)cc1
InChIInChI=1S/C17H24BrNO2/c1-3-4-11-21-15-7-5-14(6-8-15)17(20)19-10-9-13(2)16(19)12-18/h5-8,13,16H,3-4,9-12H2,1-2H3
InChIKeyOZMFLYQOSSBFBD-UHFFFAOYSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.11
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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Related Compounds

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 102788437
(4-butoxyphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331547
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 102787808
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 102786618
(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
CID 80677906
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 102787642
(4-butoxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81486913
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
(3-hydroxypiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 110878335
(4-butoxyphenyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 63910772

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone?
The IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone (CID 102787971) is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone is CCCCOc1ccc(C(=O)N2CCC(C)C2CBr)cc1.
What is the InChIKey of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone?
The InChIKey is OZMFLYQOSSBFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-3-4-11-21-15-7-5-14(6-8-15)17(20)19-10-9-13(2)16(19)12-18/h5-8,13,16H,3-4,9-12H2,1-2H3.
What are the key properties of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone?
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone has a molecular weight of 354.29 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone is sourced from PubChem (CID 102787971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).