2-[amino(piperazin-1-yl)methyl]benzonitrile

C12H16N4 — CID 174969861

IUPAC2-[amino(piperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1C(N)N1CCNCC1
InChIInChI=1S/C12H16N4/c13-9-10-3-1-2-4-11(10)12(14)16-7-5-15-6-8-16/h1-4,12,15H,5-8,14H2
InChIKeyLJPYBANTPQMVND-UHFFFAOYSA-N
MW216.29 g/mol
LogP0.42
Rot. Bonds2

About 2-[amino(piperazin-1-yl)methyl]benzonitrile

2-[amino(piperazin-1-yl)methyl]benzonitrile (PubChem CID 174969861) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 2-[amino(piperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[amino(piperazin-1-yl)methyl]benzonitrile
PubChem CID174969861
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name2-[amino(piperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1C(N)N1CCNCC1
InChIInChI=1S/C12H16N4/c13-9-10-3-1-2-4-11(10)12(14)16-7-5-15-6-8-16/h1-4,12,15H,5-8,14H2
InChIKeyLJPYBANTPQMVND-UHFFFAOYSA-N
XLogP0.42
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 ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171275414
2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
CID 171275417
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile
CID 171189088
2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]benzonitrile
CID 171310787
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189089
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
CID 171288069
2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile
CID 171308883
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171288074
2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride
CID 171307585
2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzonitrile;dihydrochloride
CID 171288065
1-benzofuran-3-yl(piperazin-1-yl)methanamine
CID 116939837
ethane;2-piperazin-1-ylbenzonitrile
CID 91561805

Frequently Asked Questions

What is the IUPAC name of 2-[amino(piperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[amino(piperazin-1-yl)methyl]benzonitrile (CID 174969861) is 2-[amino(piperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[amino(piperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[amino(piperazin-1-yl)methyl]benzonitrile is N#Cc1ccccc1C(N)N1CCNCC1.
What is the InChIKey of 2-[amino(piperazin-1-yl)methyl]benzonitrile?
The InChIKey is LJPYBANTPQMVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c13-9-10-3-1-2-4-11(10)12(14)16-7-5-15-6-8-16/h1-4,12,15H,5-8,14H2.
What are the key properties of 2-[amino(piperazin-1-yl)methyl]benzonitrile?
2-[amino(piperazin-1-yl)methyl]benzonitrile has a molecular weight of 216.29 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(piperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 174969861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).