4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one

C16H22BrNO3 — CID 168503293

IUPAC4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one
SMILESCCC(c1ccc(OC)c(OC)c1)N1CC(CBr)CC1=O
InChIInChI=1S/C16H22BrNO3/c1-4-13(18-10-11(9-17)7-16(18)19)12-5-6-14(20-2)15(8-12)21-3/h5-6,8,11,13H,4,7,9-10H2,1-3H3
InChIKeyQLTIQOYPHNVVCN-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.40
Rot. Bonds6

About 4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one

4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one (PubChem CID 168503293) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one
PubChem CID168503293
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one
SMILESCCC(c1ccc(OC)c(OC)c1)N1CC(CBr)CC1=O
InChIInChI=1S/C16H22BrNO3/c1-4-13(18-10-11(9-17)7-16(18)19)12-5-6-14(20-2)15(8-12)21-3/h5-6,8,11,13H,4,7,9-10H2,1-3H3
InChIKeyQLTIQOYPHNVVCN-UHFFFAOYSA-N
XLogP3.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-(1-pyridin-3-ylpropyl)pyrrolidin-2-one
CID 168503296
4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one
CID 168503355
4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one
CID 168504141
4-(bromomethyl)-1-[1-(4-propoxyphenyl)ethyl]pyrrolidin-2-one
CID 168503312
(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperidine
CID 92967700
[1-[1-(4-chlorophenyl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680284
4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one
CID 168503197
N-[4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-methoxyphenyl]acetamide
CID 168503718
3-[1-(3,4-dimethoxyphenyl)propyl]-8-thia-1,3-diazaspiro[4.5]decane-2,4-dione
CID 154758985
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273417
methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168503334

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one (CID 168503293) is 4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one is CCC(c1ccc(OC)c(OC)c1)N1CC(CBr)CC1=O.
What is the InChIKey of 4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one?
The InChIKey is QLTIQOYPHNVVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-4-13(18-10-11(9-17)7-16(18)19)12-5-6-14(20-2)15(8-12)21-3/h5-6,8,11,13H,4,7,9-10H2,1-3H3.
What are the key properties of 4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one?
4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one has a molecular weight of 356.26 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[1-(3,4-dimethoxyphenyl)propyl]pyrrolidin-2-one is sourced from PubChem (CID 168503293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).