1-butoxy-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride

C12H28Cl2N2O2 — CID 16958253

IUPAC1-butoxy-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCCCCOCC(O)CN1CCN(C)CC1.Cl.Cl
InChIInChI=1S/C12H26N2O2.2ClH/c1-3-4-9-16-11-12(15)10-14-7-5-13(2)6-8-14;;/h12,15H,3-11H2,1-2H3;2*1H
InChIKeyBVABLXTZQTXHQL-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.25
Rot. Bonds7

About 1-butoxy-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride

1-butoxy-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride (PubChem CID 16958253) has the molecular formula C12H28Cl2N2O2 and a molecular weight of 303.27 g/mol. Its IUPAC name is 1-butoxy-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-butoxy-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
PubChem CID16958253
Molecular FormulaC12H28Cl2N2O2
Molecular Weight303.27 g/mol
Exact Mass302.15
IUPAC Name1-butoxy-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCCCCOCC(O)CN1CCN(C)CC1.Cl.Cl
InChIInChI=1S/C12H26N2O2.2ClH/c1-3-4-9-16-11-12(15)10-14-7-5-13(2)6-8-14;;/h12,15H,3-11H2,1-2H3;2*1H
InChIKeyBVABLXTZQTXHQL-UHFFFAOYSA-N
XLogP1.25
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The IUPAC name of 1-butoxy-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride (CID 16958253) is 1-butoxy-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-butoxy-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-butoxy-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride is CCCCOCC(O)CN1CCN(C)CC1.Cl.Cl.
What is the InChIKey of 1-butoxy-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The InChIKey is BVABLXTZQTXHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2.2ClH/c1-3-4-9-16-11-12(15)10-14-7-5-13(2)6-8-14;;/h12,15H,3-11H2,1-2H3;2*1H.
What are the key properties of 1-butoxy-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride?
1-butoxy-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride has a molecular weight of 303.27 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride is sourced from PubChem (CID 16958253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).