1-[3-[(3-bromophenyl)methylamino]phenyl]pyrrolidin-2-one

C17H17BrN2O — CID 28680049

IUPAC1-[3-[(3-bromophenyl)methylamino]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cccc(NCc2cccc(Br)c2)c1
InChIInChI=1S/C17H17BrN2O/c18-14-5-1-4-13(10-14)12-19-15-6-2-7-16(11-15)20-9-3-8-17(20)21/h1-2,4-7,10-11,19H,3,8-9,12H2
InChIKeyPVEQAKSXCJCSNY-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.19
Rot. Bonds4

About 1-[3-[(3-bromophenyl)methylamino]phenyl]pyrrolidin-2-one

1-[3-[(3-bromophenyl)methylamino]phenyl]pyrrolidin-2-one (PubChem CID 28680049) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-[3-[(3-bromophenyl)methylamino]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(3-bromophenyl)methylamino]phenyl]pyrrolidin-2-one
PubChem CID28680049
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name1-[3-[(3-bromophenyl)methylamino]phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cccc(NCc2cccc(Br)c2)c1
InChIInChI=1S/C17H17BrN2O/c18-14-5-1-4-13(10-14)12-19-15-6-2-7-16(11-15)20-9-3-8-17(20)21/h1-2,4-7,10-11,19H,3,8-9,12H2
InChIKeyPVEQAKSXCJCSNY-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromophenyl)methyl]-3-pyrrolidin-1-ylaniline
CID 60943060
1-[3-[(6-methyl-3-pyridinyl)methylamino]phenyl]pyrrolidin-2-one
CID 104749314
1-[3-[(2-methylphenyl)methylamino]phenyl]pyrrolidin-2-one
CID 28680051
1-[3-[(chloroamino)methyl]phenyl]pyrrolidin-2-one
CID 88577305
1-[4-[(3-methylphenyl)methylamino]phenyl]pyrrolidin-2-one
CID 43232057
1-[3-(butylamino)phenyl]pyrrolidin-2-one
CID 28680112
1-[3-[(3-methylfuran-2-yl)methylamino]phenyl]pyrrolidin-2-one
CID 115652503
1-[3-(ethylaminomethyl)phenyl]pyrrolidin-2-one
CID 63272633
1-[3-(2,3-dihydroxypropylamino)phenyl]pyrrolidin-2-one
CID 168597538
N-(3-bromophenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9038771
1-[3-[[(6-methyl-2-pyridinyl)amino]methyl]phenyl]pyrrolidin-2-one
CID 133482001
2-(4-bromophenyl)-N-[3-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 46425011

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-bromophenyl)methylamino]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(3-bromophenyl)methylamino]phenyl]pyrrolidin-2-one (CID 28680049) is 1-[3-[(3-bromophenyl)methylamino]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(3-bromophenyl)methylamino]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(3-bromophenyl)methylamino]phenyl]pyrrolidin-2-one is O=C1CCCN1c1cccc(NCc2cccc(Br)c2)c1.
What is the InChIKey of 1-[3-[(3-bromophenyl)methylamino]phenyl]pyrrolidin-2-one?
The InChIKey is PVEQAKSXCJCSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c18-14-5-1-4-13(10-14)12-19-15-6-2-7-16(11-15)20-9-3-8-17(20)21/h1-2,4-7,10-11,19H,3,8-9,12H2.
What are the key properties of 1-[3-[(3-bromophenyl)methylamino]phenyl]pyrrolidin-2-one?
1-[3-[(3-bromophenyl)methylamino]phenyl]pyrrolidin-2-one has a molecular weight of 345.24 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-bromophenyl)methylamino]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 28680049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).