[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone

C14H18ClNO2 — CID 102786618

IUPAC[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(C)C2CCl)cc1
InChIInChI=1S/C14H18ClNO2/c1-10-7-8-16(13(10)9-15)14(17)11-3-5-12(18-2)6-4-11/h3-6,10,13H,7-9H2,1-2H3
InChIKeyBHKZIHOJMKIIKC-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.78
Rot. Bonds3

About [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone

[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 102786618) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID102786618
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(C)C2CCl)cc1
InChIInChI=1S/C14H18ClNO2/c1-10-7-8-16(13(10)9-15)14(17)11-3-5-12(18-2)6-4-11/h3-6,10,13H,7-9H2,1-2H3
InChIKeyBHKZIHOJMKIIKC-UHFFFAOYSA-N
XLogP2.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone
CID 102786620
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 102787304
1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 102786869
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102787424
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 102787075
(4-methoxyphenyl)-(2-methylaziridin-1-yl)methanone
CID 11194838
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone
CID 102787971
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 102787808
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 102786489
(3-bromothiophen-2-yl)-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102787597
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-hydroxyphenyl)methanone
CID 102783565
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107100299

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone (CID 102786618) is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(C)C2CCl)cc1.
What is the InChIKey of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is BHKZIHOJMKIIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-10-7-8-16(13(10)9-15)14(17)11-3-5-12(18-2)6-4-11/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 267.76 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 102786618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).