3-bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile

C15H18BrN3O — CID 86783497

IUPAC3-bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile
SMILESCN(CCN1CCCC1=O)Cc1ccc(C#N)cc1Br
InChIInChI=1S/C15H18BrN3O/c1-18(7-8-19-6-2-3-15(19)20)11-13-5-4-12(10-17)9-14(13)16/h4-5,9H,2-3,6-8,11H2,1H3
InChIKeySGOIAPONMVBNAO-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.37
Rot. Bonds5

About 3-bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile

3-bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile (PubChem CID 86783497) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile
PubChem CID86783497
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name3-bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile
SMILESCN(CCN1CCCC1=O)Cc1ccc(C#N)cc1Br
InChIInChI=1S/C15H18BrN3O/c1-18(7-8-19-6-2-3-15(19)20)11-13-5-4-12(10-17)9-14(13)16/h4-5,9H,2-3,6-8,11H2,1H3
InChIKeySGOIAPONMVBNAO-UHFFFAOYSA-N
XLogP2.37
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-Bromophenyl)methyl]pyrrolidin-2-one
CID 58768265
2-[(2-Bromo-4-cyanophenyl)methyl-cyclopentylamino]acetamide
CID 84597824
2-[(2-Bromo-4-cyanophenyl)methyl-tert-butylamino]acetamide
CID 75517588
N-[2-[(2-bromo-4-cyanophenyl)methyl-methylamino]ethyl]-2-methylpropanamide
CID 75517593
3-Bromo-4-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzonitrile
CID 84597415
(2R)-2-[(2-bromo-4-cyanophenyl)methyl-methylamino]propanamide
CID 86786217
1-[(3S)-3-[(2-bromo-4-methylphenyl)methylamino]pyrrolidin-1-yl]propan-1-one
CID 97605671
1-[[3-Bromo-4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 118225502
1-[[3-Bromo-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 118225548
2-[(2-Bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 60711829
2-[(3-Bromo-4-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 61036558
2-[(2-Bromo-3-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 81520783

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile?
The IUPAC name of 3-bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile (CID 86783497) is 3-bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile is CN(CCN1CCCC1=O)Cc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile?
The InChIKey is SGOIAPONMVBNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-18(7-8-19-6-2-3-15(19)20)11-13-5-4-12(10-17)9-14(13)16/h4-5,9H,2-3,6-8,11H2,1H3.
What are the key properties of 3-bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile?
3-bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile has a molecular weight of 336.23 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 86783497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).