[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone

C14H18ClNO — CID 63394765

IUPAC[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCCC2CCl)c1
InChIInChI=1S/C14H18ClNO/c1-10-6-11(2)8-12(7-10)14(17)16-5-3-4-13(16)9-15/h6-8,13H,3-5,9H2,1-2H3
InChIKeyZFLFWJRLOXLMEM-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.15
Rot. Bonds2

About [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone

[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 63394765) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID63394765
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CCCC2CCl)c1
InChIInChI=1S/C14H18ClNO/c1-10-6-11(2)8-12(7-10)14(17)16-5-3-4-13(16)9-15/h6-8,13H,3-5,9H2,1-2H3
InChIKeyZFLFWJRLOXLMEM-UHFFFAOYSA-N
XLogP3.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.15
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

[2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 116639152
2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370453
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974810
[2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63394259
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 80675864
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 124576168
3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide
CID 142673349
[2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone
CID 55186866
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid
CID 141091395
(3-chloro-5-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 71025506
[2-(chloromethyl)pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 63394223
(5-bromothiophen-3-yl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 107965880

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone (CID 63394765) is [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CCCC2CCl)c1.
What is the InChIKey of [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is ZFLFWJRLOXLMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-10-6-11(2)8-12(7-10)14(17)16-5-3-4-13(16)9-15/h6-8,13H,3-5,9H2,1-2H3.
What are the key properties of [2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone?
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 251.76 g/mol, XLogP of 3.15, 2 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]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 63394765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).