1-[(2S,4S)-2,4-dimethyloxan-4-yl]-4-(3-methylbutyl)piperazine

C16H32N2O — CID 139368880

IUPAC1-[(2S,4S)-2,4-dimethyloxan-4-yl]-4-(3-methylbutyl)piperazine
SMILESCC(C)CCN1CCN([C@@]2(C)CCO[C@@H](C)C2)CC1
InChIInChI=1S/C16H32N2O/c1-14(2)5-7-17-8-10-18(11-9-17)16(4)6-12-19-15(3)13-16/h14-15H,5-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyDKHUCRFESNEVOU-HOTGVXAUSA-N
MW268.44 g/mol
LogP2.61
Rot. Bonds4

About 1-[(2S,4S)-2,4-dimethyloxan-4-yl]-4-(3-methylbutyl)piperazine

1-[(2S,4S)-2,4-dimethyloxan-4-yl]-4-(3-methylbutyl)piperazine (PubChem CID 139368880) has the molecular formula C16H32N2O and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-[(2S,4S)-2,4-dimethyloxan-4-yl]-4-(3-methylbutyl)piperazine.

Molecular Properties

Compound Name1-[(2S,4S)-2,4-dimethyloxan-4-yl]-4-(3-methylbutyl)piperazine
PubChem CID139368880
Molecular FormulaC16H32N2O
Molecular Weight268.44 g/mol
Exact Mass268.25
IUPAC Name1-[(2S,4S)-2,4-dimethyloxan-4-yl]-4-(3-methylbutyl)piperazine
SMILESCC(C)CCN1CCN([C@@]2(C)CCO[C@@H](C)C2)CC1
InChIInChI=1S/C16H32N2O/c1-14(2)5-7-17-8-10-18(11-9-17)16(4)6-12-19-15(3)13-16/h14-15H,5-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyDKHUCRFESNEVOU-HOTGVXAUSA-N
XLogP2.61
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2,4-dimethyloxan-4-yl]-4-(3-methylbutyl)piperazine?
The IUPAC name of 1-[(2S,4S)-2,4-dimethyloxan-4-yl]-4-(3-methylbutyl)piperazine (CID 139368880) is 1-[(2S,4S)-2,4-dimethyloxan-4-yl]-4-(3-methylbutyl)piperazine.
What is the SMILES notation for 1-[(2S,4S)-2,4-dimethyloxan-4-yl]-4-(3-methylbutyl)piperazine?
The canonical SMILES for 1-[(2S,4S)-2,4-dimethyloxan-4-yl]-4-(3-methylbutyl)piperazine is CC(C)CCN1CCN([C@@]2(C)CCO[C@@H](C)C2)CC1.
What is the InChIKey of 1-[(2S,4S)-2,4-dimethyloxan-4-yl]-4-(3-methylbutyl)piperazine?
The InChIKey is DKHUCRFESNEVOU-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H32N2O/c1-14(2)5-7-17-8-10-18(11-9-17)16(4)6-12-19-15(3)13-16/h14-15H,5-13H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of 1-[(2S,4S)-2,4-dimethyloxan-4-yl]-4-(3-methylbutyl)piperazine?
1-[(2S,4S)-2,4-dimethyloxan-4-yl]-4-(3-methylbutyl)piperazine has a molecular weight of 268.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2,4-dimethyloxan-4-yl]-4-(3-methylbutyl)piperazine is sourced from PubChem (CID 139368880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).