3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-ol

C9H20N2O — CID 13207835

IUPAC3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-ol
SMILESC[C@@H]1CN(CCCO)C[C@H](C)N1
InChIInChI=1S/C9H20N2O/c1-8-6-11(4-3-5-12)7-9(2)10-8/h8-10,12H,3-7H2,1-2H3/t8-,9+
InChIKeyRLAKMFIFGTUEBI-DTORHVGOSA-N
MW172.27 g/mol
LogP0.05
Rot. Bonds3

About 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-ol

3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-ol (PubChem CID 13207835) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-ol
PubChem CID13207835
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-ol
SMILESC[C@@H]1CN(CCCO)C[C@H](C)N1
InChIInChI=1S/C9H20N2O/c1-8-6-11(4-3-5-12)7-9(2)10-8/h8-10,12H,3-7H2,1-2H3/t8-,9+
InChIKeyRLAKMFIFGTUEBI-DTORHVGOSA-N
XLogP0.05
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-ol (CID 13207835) is 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-ol is C[C@@H]1CN(CCCO)C[C@H](C)N1.
What is the InChIKey of 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-ol?
The InChIKey is RLAKMFIFGTUEBI-DTORHVGOSA-N. The full InChI is InChI=1S/C9H20N2O/c1-8-6-11(4-3-5-12)7-9(2)10-8/h8-10,12H,3-7H2,1-2H3/t8-,9+.
What are the key properties of 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-ol?
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-ol has a molecular weight of 172.27 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-ol is sourced from PubChem (CID 13207835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).