4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-4-ethylhexanenitrile

C15H29N3 — CID 164641985

IUPAC4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-4-ethylhexanenitrile
SMILESCCC(CC)(CCC#N)CN1CCN(C)[C@@H](C)C1
InChIInChI=1S/C15H29N3/c1-5-15(6-2,8-7-9-16)13-18-11-10-17(4)14(3)12-18/h14H,5-8,10-13H2,1-4H3/t14-/m0/s1
InChIKeyFSFOZOMUJHBRMD-AWEZNQCLSA-N
MW251.42 g/mol
LogP2.73
Rot. Bonds6

About 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-4-ethylhexanenitrile

4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-4-ethylhexanenitrile (PubChem CID 164641985) has the molecular formula C15H29N3 and a molecular weight of 251.42 g/mol. Its IUPAC name is 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-4-ethylhexanenitrile.

Molecular Properties

Compound Name4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-4-ethylhexanenitrile
PubChem CID164641985
Molecular FormulaC15H29N3
Molecular Weight251.42 g/mol
Exact Mass251.24
IUPAC Name4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-4-ethylhexanenitrile
SMILESCCC(CC)(CCC#N)CN1CCN(C)[C@@H](C)C1
InChIInChI=1S/C15H29N3/c1-5-15(6-2,8-7-9-16)13-18-11-10-17(4)14(3)12-18/h14H,5-8,10-13H2,1-4H3/t14-/m0/s1
InChIKeyFSFOZOMUJHBRMD-AWEZNQCLSA-N
XLogP2.73
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-4-ethylhexanenitrile?
The IUPAC name of 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-4-ethylhexanenitrile (CID 164641985) is 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-4-ethylhexanenitrile.
What is the SMILES notation for 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-4-ethylhexanenitrile?
The canonical SMILES for 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-4-ethylhexanenitrile is CCC(CC)(CCC#N)CN1CCN(C)[C@@H](C)C1.
What is the InChIKey of 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-4-ethylhexanenitrile?
The InChIKey is FSFOZOMUJHBRMD-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H29N3/c1-5-15(6-2,8-7-9-16)13-18-11-10-17(4)14(3)12-18/h14H,5-8,10-13H2,1-4H3/t14-/m0/s1.
What are the key properties of 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-4-ethylhexanenitrile?
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-4-ethylhexanenitrile has a molecular weight of 251.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-4-ethylhexanenitrile is sourced from PubChem (CID 164641985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).