2-methyl-2-piperazin-1-ylheptanenitrile

C12H23N3 — CID 80557403

IUPAC2-methyl-2-piperazin-1-ylheptanenitrile
SMILESCCCCCC(C)(C#N)N1CCNCC1
InChIInChI=1S/C12H23N3/c1-3-4-5-6-12(2,11-13)15-9-7-14-8-10-15/h14H,3-10H2,1-2H3
InChIKeyCXTULKSTTLSZHD-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.75
Rot. Bonds5

About 2-methyl-2-piperazin-1-ylheptanenitrile

2-methyl-2-piperazin-1-ylheptanenitrile (PubChem CID 80557403) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 2-methyl-2-piperazin-1-ylheptanenitrile.

Molecular Properties

Compound Name2-methyl-2-piperazin-1-ylheptanenitrile
PubChem CID80557403
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name2-methyl-2-piperazin-1-ylheptanenitrile
SMILESCCCCCC(C)(C#N)N1CCNCC1
InChIInChI=1S/C12H23N3/c1-3-4-5-6-12(2,11-13)15-9-7-14-8-10-15/h14H,3-10H2,1-2H3
InChIKeyCXTULKSTTLSZHD-UHFFFAOYSA-N
XLogP1.75
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,4-diazepan-1-yl)-2-methyloctanenitrile
CID 54889153
2-(azepan-1-yl)-2-methylnonanenitrile
CID 63407747
2-methyl-2-piperazin-1-ylnonanoic acid
CID 54890751
2,3-dimethyl-2-piperazin-1-ylpentanenitrile
CID 60915963
2-methyl-2-piperazin-1-yl-3-(4-propan-2-ylphenyl)propanenitrile
CID 84751985
1-(2-methylhexan-2-yl)-1,4-diazepane
CID 155280442
methyl 2-methyl-2-piperazin-1-yloctanoate
CID 54894792
3-(2,3-dichlorophenyl)-2-methyl-2-piperazin-1-ylpropanenitrile
CID 84752010
2-methyl-2-piperazin-1-yl-3-[2-(trifluoromethyl)phenyl]propanenitrile
CID 84751999
ethyl 2-methyl-2-piperazin-1-ylnonanoate
CID 61002741
N-(2,2-dimethylheptyl)-2-methyl-2-piperazin-1-ylpropanamide
CID 80550578
2-methyl-2-(1,2,4-triazol-1-yl)decanenitrile
CID 152714978

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-piperazin-1-ylheptanenitrile?
The IUPAC name of 2-methyl-2-piperazin-1-ylheptanenitrile (CID 80557403) is 2-methyl-2-piperazin-1-ylheptanenitrile.
What is the SMILES notation for 2-methyl-2-piperazin-1-ylheptanenitrile?
The canonical SMILES for 2-methyl-2-piperazin-1-ylheptanenitrile is CCCCCC(C)(C#N)N1CCNCC1.
What is the InChIKey of 2-methyl-2-piperazin-1-ylheptanenitrile?
The InChIKey is CXTULKSTTLSZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-3-4-5-6-12(2,11-13)15-9-7-14-8-10-15/h14H,3-10H2,1-2H3.
What are the key properties of 2-methyl-2-piperazin-1-ylheptanenitrile?
2-methyl-2-piperazin-1-ylheptanenitrile has a molecular weight of 209.34 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-piperazin-1-ylheptanenitrile is sourced from PubChem (CID 80557403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).