3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile

C13H16BrN3 — CID 82798004

IUPAC3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile
SMILESCN1CCC(CNc2ccc(C#N)cc2Br)C1
InChIInChI=1S/C13H16BrN3/c1-17-5-4-11(9-17)8-16-13-3-2-10(7-15)6-12(13)14/h2-3,6,11,16H,4-5,8-9H2,1H3
InChIKeyALCXAUPZBSMWPI-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.68
Rot. Bonds3

About 3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile

3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile (PubChem CID 82798004) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile
PubChem CID82798004
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile
SMILESCN1CCC(CNc2ccc(C#N)cc2Br)C1
InChIInChI=1S/C13H16BrN3/c1-17-5-4-11(9-17)8-16-13-3-2-10(7-15)6-12(13)14/h2-3,6,11,16H,4-5,8-9H2,1H3
InChIKeyALCXAUPZBSMWPI-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024719
3-bromo-N-[(1-methylpyrrolidin-3-yl)methyl]pyridin-4-amine
CID 104776821
4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
CID 54934509
2-[(1-methylpyrrolidin-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 60857098
3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile
CID 104713599
4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 133457890
4-fluoro-3-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]benzonitrile
CID 60855431
4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile
CID 114901692
3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 82801301
3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzonitrile
CID 83016372
4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile
CID 82809933
3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
CID 114515804

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile (CID 82798004) is 3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile is CN1CCC(CNc2ccc(C#N)cc2Br)C1.
What is the InChIKey of 3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile?
The InChIKey is ALCXAUPZBSMWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-17-5-4-11(9-17)8-16-13-3-2-10(7-15)6-12(13)14/h2-3,6,11,16H,4-5,8-9H2,1H3.
What are the key properties of 3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile?
3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile has a molecular weight of 294.20 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 82798004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).