3-[3-(aminomethyl)piperazin-1-yl]benzonitrile

C12H16N4 — CID 117026895

IUPAC3-[3-(aminomethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCNC(CN)C2)c1
InChIInChI=1S/C12H16N4/c13-7-10-2-1-3-12(6-10)16-5-4-15-11(8-14)9-16/h1-3,6,11,15H,4-5,8-9,14H2
InChIKeyBMDVDKNFAIDBOB-UHFFFAOYSA-N
MW216.29 g/mol
LogP0.30
Rot. Bonds2

About 3-[3-(aminomethyl)piperazin-1-yl]benzonitrile

3-[3-(aminomethyl)piperazin-1-yl]benzonitrile (PubChem CID 117026895) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 3-[3-(aminomethyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(aminomethyl)piperazin-1-yl]benzonitrile
PubChem CID117026895
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name3-[3-(aminomethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCNC(CN)C2)c1
InChIInChI=1S/C12H16N4/c13-7-10-2-1-3-12(6-10)16-5-4-15-11(8-14)9-16/h1-3,6,11,15H,4-5,8-9,14H2
InChIKeyBMDVDKNFAIDBOB-UHFFFAOYSA-N
XLogP0.30
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-phenylpiperazin-2-yl)methanamine;trihydrochloride
CID 138393713
3-(3-aminopyrrolidin-1-yl)benzonitrile
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3-[3-[2-aminoethyl(methyl)amino]pyrrolidin-1-yl]benzonitrile
CID 117004398
3-(3-methylazetidin-1-yl)benzonitrile
CID 79686637
[4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine
CID 117026857
3-(2-bromomorpholin-4-yl)benzonitrile
CID 174771255
3-(2-ethylmorpholin-4-yl)benzonitrile
CID 102815399
[4-(2-bromophenyl)piperazin-2-yl]methanamine
CID 117026881
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile
CID 102819252
4-amino-1-(3-cyanophenyl)piperidine-4-carbonitrile
CID 117013111
1-(3-fluorophenyl)-3-(2-methylpropyl)piperazine
CID 64919809

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-[3-(aminomethyl)piperazin-1-yl]benzonitrile (CID 117026895) is 3-[3-(aminomethyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-[3-(aminomethyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-[3-(aminomethyl)piperazin-1-yl]benzonitrile is N#Cc1cccc(N2CCNC(CN)C2)c1.
What is the InChIKey of 3-[3-(aminomethyl)piperazin-1-yl]benzonitrile?
The InChIKey is BMDVDKNFAIDBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c13-7-10-2-1-3-12(6-10)16-5-4-15-11(8-14)9-16/h1-3,6,11,15H,4-5,8-9,14H2.
What are the key properties of 3-[3-(aminomethyl)piperazin-1-yl]benzonitrile?
3-[3-(aminomethyl)piperazin-1-yl]benzonitrile has a molecular weight of 216.29 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 117026895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).