2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile

C15H18BrN3O — CID 138006447

IUPAC2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile
SMILESCC(=O)N1CCCC(CNc2cc(Br)ccc2C#N)C1
InChIInChI=1S/C15H18BrN3O/c1-11(20)19-6-2-3-12(10-19)9-18-15-7-14(16)5-4-13(15)8-17/h4-5,7,12,18H,2-3,6,9-10H2,1H3
InChIKeyGHQKZOCFBVXUJY-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.99
Rot. Bonds3

About 2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile

2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile (PubChem CID 138006447) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile
PubChem CID138006447
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile
SMILESCC(=O)N1CCCC(CNc2cc(Br)ccc2C#N)C1
InChIInChI=1S/C15H18BrN3O/c1-11(20)19-6-2-3-12(10-19)9-18-15-7-14(16)5-4-13(15)8-17/h4-5,7,12,18H,2-3,6,9-10H2,1H3
InChIKeyGHQKZOCFBVXUJY-UHFFFAOYSA-N
XLogP2.99
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile
CID 114901692
4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile
CID 114905244
tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
CID 103759205
4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 62655811
4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile
CID 133466576
5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62654177
6-[(1-acetylpiperidin-3-yl)methylamino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
CID 174557051
4-bromo-2-(2,2-dimethylbutylamino)benzonitrile
CID 103461745
N-[[1-(5-bromo-2-cyanophenyl)piperidin-4-yl]methyl]acetamide
CID 102736286
ethyl 4-(5-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 114901382
4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 133457890
2-(cyclohexylmethylamino)-4-methylbenzonitrile
CID 62308973

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile?
The IUPAC name of 2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile (CID 138006447) is 2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile.
What is the SMILES notation for 2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile?
The canonical SMILES for 2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile is CC(=O)N1CCCC(CNc2cc(Br)ccc2C#N)C1.
What is the InChIKey of 2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile?
The InChIKey is GHQKZOCFBVXUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-11(20)19-6-2-3-12(10-19)9-18-15-7-14(16)5-4-13(15)8-17/h4-5,7,12,18H,2-3,6,9-10H2,1H3.
What are the key properties of 2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile?
2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile has a molecular weight of 336.23 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-3-yl)methylamino]-4-bromobenzonitrile is sourced from PubChem (CID 138006447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).