[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone

C13H16ClNO — CID 102786620

IUPAC[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone
SMILESCC1CCN(C(=O)c2ccccc2)C1CCl
InChIInChI=1S/C13H16ClNO/c1-10-7-8-15(12(10)9-14)13(16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyJBGUHMCAAPLZNW-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.78
Rot. Bonds2

About [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone

[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone (PubChem CID 102786620) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone
PubChem CID102786620
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone
SMILESCC1CCN(C(=O)c2ccccc2)C1CCl
InChIInChI=1S/C13H16ClNO/c1-10-7-8-15(12(10)9-14)13(16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyJBGUHMCAAPLZNW-UHFFFAOYSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.78
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)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 102786618
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102787424
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 102787075
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 102786621
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(furan-2-yl)methanone
CID 102787065
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107100299
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 102787129
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 102786489
1-benzofuran-2-yl-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102787419
(2R,3S)-1-benzoyl-3-methylpyrrolidine-2-carbaldehyde
CID 88515757
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 102787415
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 102786708

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone (CID 102786620) is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone is CC1CCN(C(=O)c2ccccc2)C1CCl.
What is the InChIKey of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone?
The InChIKey is JBGUHMCAAPLZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-10-7-8-15(12(10)9-14)13(16)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3.
What are the key properties of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone?
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone has a molecular weight of 237.73 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 102786620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).