[2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone

C14H18ClNO — CID 55186866

IUPAC[2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCCC2CCl)cc1
InChIInChI=1S/C14H18ClNO/c1-2-11-5-7-12(8-6-11)14(17)16-9-3-4-13(16)10-15/h5-8,13H,2-4,9-10H2,1H3
InChIKeyMLFVKDGFLXLELJ-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.09
Rot. Bonds3

About [2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone

[2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone (PubChem CID 55186866) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is [2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone
PubChem CID55186866
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name[2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone
SMILESCCc1ccc(C(=O)N2CCCC2CCl)cc1
InChIInChI=1S/C14H18ClNO/c1-2-11-5-7-12(8-6-11)14(17)16-9-3-4-13(16)10-15/h5-8,13H,2-4,9-10H2,1H3
InChIKeyMLFVKDGFLXLELJ-UHFFFAOYSA-N
XLogP3.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one
CID 79540812
[4-(aminomethyl)phenyl]-(2-ethylpyrrolidin-1-yl)methanone
CID 55029111
1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77035991
[2-(chloromethyl)pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 63394223
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974810
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 63394765
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
(4-ethylphenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939220
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009
[2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63394259
cyclopentyl-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 84546397
[2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 116639245

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone?
The IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone (CID 55186866) is [2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone is CCc1ccc(C(=O)N2CCCC2CCl)cc1.
What is the InChIKey of [2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone?
The InChIKey is MLFVKDGFLXLELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-2-11-5-7-12(8-6-11)14(17)16-9-3-4-13(16)10-15/h5-8,13H,2-4,9-10H2,1H3.
What are the key properties of [2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone?
[2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone has a molecular weight of 251.76 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone is sourced from PubChem (CID 55186866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).