(4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone

C16H22ClNO2 — CID 63395660

IUPAC(4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCC(CCl)C2)cc1
InChIInChI=1S/C16H22ClNO2/c1-2-3-10-20-15-6-4-14(5-7-15)16(19)18-9-8-13(11-17)12-18/h4-7,13H,2-3,8-12H2,1H3
InChIKeyRMXLWUGPJAOCBO-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.57
Rot. Bonds6

About (4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone

(4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone (PubChem CID 63395660) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is (4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
PubChem CID63395660
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name(4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCC(CCl)C2)cc1
InChIInChI=1S/C16H22ClNO2/c1-2-3-10-20-15-6-4-14(5-7-15)16(19)18-9-8-13(11-17)12-18/h4-7,13H,2-3,8-12H2,1H3
InChIKeyRMXLWUGPJAOCBO-UHFFFAOYSA-N
XLogP3.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.57
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

[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119486348
[(3R)-3-aminopyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119412519
(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
CID 80677906
(4-butoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543778
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396170
(3-hydroxypiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 110878335
4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 63396004
(3-aminopyrrolidin-1-yl)-(4-ethoxyphenyl)methanone
CID 62068283
[3-(methylamino)piperidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119492407
(4-ethoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168284
[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110809316

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone (CID 63395660) is (4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCC(CCl)C2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is RMXLWUGPJAOCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-3-10-20-15-6-4-14(5-7-15)16(19)18-9-8-13(11-17)12-18/h4-7,13H,2-3,8-12H2,1H3.
What are the key properties of (4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone?
(4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 295.81 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 63395660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).