4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one

C14H27BrN2O2 — CID 168503315

IUPAC4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one
SMILESCCN(CCO)CCCC(C)N1CC(CBr)CC1=O
InChIInChI=1S/C14H27BrN2O2/c1-3-16(7-8-18)6-4-5-12(2)17-11-13(10-15)9-14(17)19/h12-13,18H,3-11H2,1-2H3
InChIKeyFGNNJWYQGGJUNV-UHFFFAOYSA-N
MW335.29 g/mol
LogP1.71
Rot. Bonds9

About 4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one

4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one (PubChem CID 168503315) has the molecular formula C14H27BrN2O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one
PubChem CID168503315
Molecular FormulaC14H27BrN2O2
Molecular Weight335.29 g/mol
Exact Mass334.13
IUPAC Name4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one
SMILESCCN(CCO)CCCC(C)N1CC(CBr)CC1=O
InChIInChI=1S/C14H27BrN2O2/c1-3-16(7-8-18)6-4-5-12(2)17-11-13(10-15)9-14(17)19/h12-13,18H,3-11H2,1-2H3
InChIKeyFGNNJWYQGGJUNV-UHFFFAOYSA-N
XLogP1.71
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one
CID 168506635
S-[[1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665979
1-[5-(diethylamino)pentan-2-yl]-4-ethenylpyrrolidin-2-one
CID 168683630
1-[5-(diethylamino)pentan-2-yl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168710947
4-(bromomethyl)-1-(3-methylbutan-2-yl)pyrrolidin-2-one
CID 168503197
(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930
4-amino-1-[(2R)-1-hydroxypropan-2-yl]pyrrolidin-2-one
CID 131038054
4-(bromomethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168504911
(1-hexan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonamide
CID 168680295
S-[[1-[(2R)-4-hydroxybutan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666028
4-(bromomethyl)-1-[(1S)-1-(4-bromophenyl)ethyl]pyrrolidin-2-one
CID 168503355
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanoic acid
CID 168658772

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one (CID 168503315) is 4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one is CCN(CCO)CCCC(C)N1CC(CBr)CC1=O.
What is the InChIKey of 4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one?
The InChIKey is FGNNJWYQGGJUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrN2O2/c1-3-16(7-8-18)6-4-5-12(2)17-11-13(10-15)9-14(17)19/h12-13,18H,3-11H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one?
4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one has a molecular weight of 335.29 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 168503315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).