4-[(2S)-2-methylpiperazin-1-yl]benzonitrile

C12H15N3 — CID 94546154

IUPAC4-[(2S)-2-methylpiperazin-1-yl]benzonitrile
SMILESC[C@H]1CNCCN1c1ccc(C#N)cc1
InChIInChI=1S/C12H15N3/c1-10-9-14-6-7-15(10)12-4-2-11(8-13)3-5-12/h2-5,10,14H,6-7,9H2,1H3/t10-/m0/s1
InChIKeyZHCZJOOJYMHTGV-JTQLQIEISA-N
MW201.27 g/mol
LogP1.36
Rot. Bonds1

About 4-[(2S)-2-methylpiperazin-1-yl]benzonitrile

4-[(2S)-2-methylpiperazin-1-yl]benzonitrile (PubChem CID 94546154) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-[(2S)-2-methylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-methylpiperazin-1-yl]benzonitrile
PubChem CID94546154
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name4-[(2S)-2-methylpiperazin-1-yl]benzonitrile
SMILESC[C@H]1CNCCN1c1ccc(C#N)cc1
InChIInChI=1S/C12H15N3/c1-10-9-14-6-7-15(10)12-4-2-11(8-13)3-5-12/h2-5,10,14H,6-7,9H2,1H3/t10-/m0/s1
InChIKeyZHCZJOOJYMHTGV-JTQLQIEISA-N
XLogP1.36
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-methylpiperazin-1-yl]benzonitrile?
The IUPAC name of 4-[(2S)-2-methylpiperazin-1-yl]benzonitrile (CID 94546154) is 4-[(2S)-2-methylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-methylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[(2S)-2-methylpiperazin-1-yl]benzonitrile is C[C@H]1CNCCN1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2S)-2-methylpiperazin-1-yl]benzonitrile?
The InChIKey is ZHCZJOOJYMHTGV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15N3/c1-10-9-14-6-7-15(10)12-4-2-11(8-13)3-5-12/h2-5,10,14H,6-7,9H2,1H3/t10-/m0/s1.
What are the key properties of 4-[(2S)-2-methylpiperazin-1-yl]benzonitrile?
4-[(2S)-2-methylpiperazin-1-yl]benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-methylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 94546154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).