5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile

C13H17N3 — CID 155201479

IUPAC5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile
SMILESCc1ccc(N2CCNC[C@@H]2C)c(C#N)c1
InChIInChI=1S/C13H17N3/c1-10-3-4-13(12(7-10)8-14)16-6-5-15-9-11(16)2/h3-4,7,11,15H,5-6,9H2,1-2H3/t11-/m0/s1
InChIKeyMMKBAYLTLFCLNT-NSHDSACASA-N
MW215.30 g/mol
LogP1.66
Rot. Bonds1

About 5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile

5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile (PubChem CID 155201479) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile
PubChem CID155201479
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile
SMILESCc1ccc(N2CCNC[C@@H]2C)c(C#N)c1
InChIInChI=1S/C13H17N3/c1-10-3-4-13(12(7-10)8-14)16-6-5-15-9-11(16)2/h3-4,7,11,15H,5-6,9H2,1-2H3/t11-/m0/s1
InChIKeyMMKBAYLTLFCLNT-NSHDSACASA-N
XLogP1.66
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-1-(2-chloro-4-methylphenyl)-2-methylpiperazine
CID 96808511
ethane;1-(2-methoxy-4-methylphenyl)-2-methylpiperazine
CID 155709453
2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[(2S)-2-methylpiperazin-1-yl]benzonitrile;dihydrochloride
CID 53385331
2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane
CID 156712040
5-(4-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-(2-methylpiperazin-1-yl)benzonitrile
CID 172571032
4-[(2S)-2-methylpiperazin-1-yl]benzonitrile
CID 94546154
2-[(2R)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 94546211
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methylbenzonitrile
CID 107927925
4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169220753
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-methylbenzonitrile
CID 114016920
(2R)-1-(2,4-dinitrophenyl)-2-methylpiperazine
CID 94546231
(2R)-1-(2-chloro-4-nitrophenyl)-2-methylpiperazine
CID 66835625

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile?
The IUPAC name of 5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile (CID 155201479) is 5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile is Cc1ccc(N2CCNC[C@@H]2C)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile?
The InChIKey is MMKBAYLTLFCLNT-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3/c1-10-3-4-13(12(7-10)8-14)16-6-5-15-9-11(16)2/h3-4,7,11,15H,5-6,9H2,1-2H3/t11-/m0/s1.
What are the key properties of 5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile?
5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2S)-2-methylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 155201479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).