2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile

C13H16BrN3 — CID 106024686

IUPAC2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
SMILESCN1CCCC1CNc1cccc(Br)c1C#N
InChIInChI=1S/C13H16BrN3/c1-17-7-3-4-10(17)9-16-13-6-2-5-12(14)11(13)8-15/h2,5-6,10,16H,3-4,7,9H2,1H3
InChIKeyZQLBYCFLWCBZGN-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.83
Rot. Bonds3

About 2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile

2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile (PubChem CID 106024686) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
PubChem CID106024686
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
SMILESCN1CCCC1CNc1cccc(Br)c1C#N
InChIInChI=1S/C13H16BrN3/c1-17-7-3-4-10(17)9-16-13-6-2-5-12(14)11(13)8-15/h2,5-6,10,16H,3-4,7,9H2,1H3
InChIKeyZQLBYCFLWCBZGN-UHFFFAOYSA-N
XLogP2.83
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024724
3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024719
2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 104716575
2-bromo-6-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 114881116
2-amino-3-[(1-methylpyrrolidin-2-yl)methylamino]benzenesulfonamide
CID 106022809
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950521
2-bromo-6-(2-pyrrolidin-1-ylpropylamino)benzonitrile
CID 114881241
2,6-dimethyl-4-[(1-methylpiperidin-2-yl)methylamino]pyridine-3-carbonitrile
CID 81061136
2,4-dibromo-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 63427545
4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 62658328
4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 104982744
2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile
CID 47078600

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile (CID 106024686) is 2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile is CN1CCCC1CNc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile?
The InChIKey is ZQLBYCFLWCBZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-17-7-3-4-10(17)9-16-13-6-2-5-12(14)11(13)8-15/h2,5-6,10,16H,3-4,7,9H2,1H3.
What are the key properties of 2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile?
2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile has a molecular weight of 294.20 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 106024686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).