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

C14H18ClNO3 — CID 63396306

IUPAC[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC(CCl)C2)c1OC
InChIInChI=1S/C14H18ClNO3/c1-18-12-5-3-4-11(13(12)19-2)14(17)16-7-6-10(8-15)9-16/h3-5,10H,6-9H2,1-2H3
InChIKeyMCKIIEAKKMAVHO-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.40
Rot. Bonds4

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

[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone (PubChem CID 63396306) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is [3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone
PubChem CID63396306
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC(CCl)C2)c1OC
InChIInChI=1S/C14H18ClNO3/c1-18-12-5-3-4-11(13(12)19-2)14(17)16-7-6-10(8-15)9-16/h3-5,10H,6-9H2,1-2H3
InChIKeyMCKIIEAKKMAVHO-UHFFFAOYSA-N
XLogP2.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(bromomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 80661384
(2,3-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119647989
[3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 63395861
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 62069454
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 120727463
(4-amino-3-methylpiperidin-1-yl)-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 119592562
(3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 107100020
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 129367623
(2-hydroxy-3-methoxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64599551
N-[[(3R)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 94821251
[(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
CID 119413193
[(3S)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 95725717

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The IUPAC name of [3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone (CID 63396306) is [3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone.
What is the SMILES notation for [3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The canonical SMILES for [3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone is COc1cccc(C(=O)N2CCC(CCl)C2)c1OC.
What is the InChIKey of [3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone?
The InChIKey is MCKIIEAKKMAVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-18-12-5-3-4-11(13(12)19-2)14(17)16-7-6-10(8-15)9-16/h3-5,10H,6-9H2,1-2H3.
What are the key properties of [3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone?
[3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone has a molecular weight of 283.75 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)pyrrolidin-1-yl]-(2,3-dimethoxyphenyl)methanone is sourced from PubChem (CID 63396306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).