4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile

C13H16BrN3 — CID 79018753

IUPAC4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile
SMILESN#Cc1ccc(N2CCC(CN)CC2)c(Br)c1
InChIInChI=1S/C13H16BrN3/c14-12-7-11(9-16)1-2-13(12)17-5-3-10(8-15)4-6-17/h1-2,7,10H,3-6,8,15H2
InChIKeyKFALWUBVEZRHEB-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.50
Rot. Bonds2

About 4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile

4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile (PubChem CID 79018753) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile
PubChem CID79018753
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile
SMILESN#Cc1ccc(N2CCC(CN)CC2)c(Br)c1
InChIInChI=1S/C13H16BrN3/c14-12-7-11(9-16)1-2-13(12)17-5-3-10(8-15)4-6-17/h1-2,7,10H,3-6,8,15H2
InChIKeyKFALWUBVEZRHEB-UHFFFAOYSA-N
XLogP2.50
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile?
The IUPAC name of 4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile (CID 79018753) is 4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile.
What is the SMILES notation for 4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile?
The canonical SMILES for 4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile is N#Cc1ccc(N2CCC(CN)CC2)c(Br)c1.
What is the InChIKey of 4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile?
The InChIKey is KFALWUBVEZRHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c14-12-7-11(9-16)1-2-13(12)17-5-3-10(8-15)4-6-17/h1-2,7,10H,3-6,8,15H2.
What are the key properties of 4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile?
4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile has a molecular weight of 294.20 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile is sourced from PubChem (CID 79018753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).