4-amino-1-(3-bromo-4-methylphenyl)piperidine-4-carbonitrile

C13H16BrN3 — CID 117013082

IUPAC4-amino-1-(3-bromo-4-methylphenyl)piperidine-4-carbonitrile
SMILESCc1ccc(N2CCC(N)(C#N)CC2)cc1Br
InChIInChI=1S/C13H16BrN3/c1-10-2-3-11(8-12(10)14)17-6-4-13(16,9-15)5-7-17/h2-3,8H,4-7,16H2,1H3
InChIKeyDYIMICGNBCBPHP-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.58
Rot. Bonds1

About 4-amino-1-(3-bromo-4-methylphenyl)piperidine-4-carbonitrile

4-amino-1-(3-bromo-4-methylphenyl)piperidine-4-carbonitrile (PubChem CID 117013082) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 4-amino-1-(3-bromo-4-methylphenyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-amino-1-(3-bromo-4-methylphenyl)piperidine-4-carbonitrile
PubChem CID117013082
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name4-amino-1-(3-bromo-4-methylphenyl)piperidine-4-carbonitrile
SMILESCc1ccc(N2CCC(N)(C#N)CC2)cc1Br
InChIInChI=1S/C13H16BrN3/c1-10-2-3-11(8-12(10)14)17-6-4-13(16,9-15)5-7-17/h2-3,8H,4-7,16H2,1H3
InChIKeyDYIMICGNBCBPHP-UHFFFAOYSA-N
XLogP2.58
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(3,4-dimethylphenyl)piperidine-4-carbonitrile
CID 117013054
4-amino-1-(3-cyanophenyl)piperidine-4-carbonitrile
CID 117013111
4-amino-1-(4-tert-butylphenyl)piperidine-4-carbonitrile
CID 117013067
4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile
CID 117013108
[1-(3-bromo-4-methylphenyl)-4-(methylamino)piperidin-4-yl]methanol
CID 117012064
2-amino-1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]ethanone
CID 82124959
1-(3-bromo-4-methylphenyl)-N-methylpiperidin-4-amine
CID 63334285
[1-(3-bromo-4-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol
CID 117012414
2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile
CID 107276336
4-cyano-1-(3,4-dimethylphenyl)piperidine-4-carboxylic acid
CID 117008032
[1-(3-bromo-4-methylphenyl)piperidin-4-yl]methanol
CID 117027951
3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile
CID 117012987

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-bromo-4-methylphenyl)piperidine-4-carbonitrile?
The IUPAC name of 4-amino-1-(3-bromo-4-methylphenyl)piperidine-4-carbonitrile (CID 117013082) is 4-amino-1-(3-bromo-4-methylphenyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-amino-1-(3-bromo-4-methylphenyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-amino-1-(3-bromo-4-methylphenyl)piperidine-4-carbonitrile is Cc1ccc(N2CCC(N)(C#N)CC2)cc1Br.
What is the InChIKey of 4-amino-1-(3-bromo-4-methylphenyl)piperidine-4-carbonitrile?
The InChIKey is DYIMICGNBCBPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-10-2-3-11(8-12(10)14)17-6-4-13(16,9-15)5-7-17/h2-3,8H,4-7,16H2,1H3.
What are the key properties of 4-amino-1-(3-bromo-4-methylphenyl)piperidine-4-carbonitrile?
4-amino-1-(3-bromo-4-methylphenyl)piperidine-4-carbonitrile has a molecular weight of 294.20 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-bromo-4-methylphenyl)piperidine-4-carbonitrile is sourced from PubChem (CID 117013082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).