1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one

C17H17BrN2O — CID 168505585

IUPAC1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C17H17BrN2O/c18-11-13-10-17(21)20(12-13)16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-9,13,19H,10-12H2
InChIKeySYNMXTXHGCZSNL-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.18
Rot. Bonds4

About 1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one

1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one (PubChem CID 168505585) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one
PubChem CID168505585
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C17H17BrN2O/c18-11-13-10-17(21)20(12-13)16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-9,13,19H,10-12H2
InChIKeySYNMXTXHGCZSNL-UHFFFAOYSA-N
XLogP4.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-(bromomethyl)-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 168504300
4-(bromomethyl)-1-(4-pyrazol-1-ylphenyl)pyrrolidin-2-one
CID 168505566
4-(bromomethyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168505583
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
4-(bromomethyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 168505744
4-(hydroxymethyl)-1-(4-phenylphenyl)pyrrolidin-2-one
CID 168663566
[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682606
4-(bromomethyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 168504686
4-(bromomethyl)-1-(4-pyridin-3-yloxyphenyl)pyrrolidin-2-one
CID 168505594
4-(bromomethyl)-1-[2-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168505915
4-(bromomethyl)-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
CID 168504407

Frequently Asked Questions

What is the IUPAC name of 1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one (CID 168505585) is 1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one is O=C1CC(CBr)CN1c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one?
The InChIKey is SYNMXTXHGCZSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c18-11-13-10-17(21)20(12-13)16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-9,13,19H,10-12H2.
What are the key properties of 1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one?
1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one has a molecular weight of 345.24 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-anilinophenyl)-4-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168505585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).