1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride

C13H30Cl2N2O3 — CID 16958263

IUPAC1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCCCCOCC(O)CN1CCN(CCO)CC1.Cl.Cl
InChIInChI=1S/C13H28N2O3.2ClH/c1-2-3-10-18-12-13(17)11-15-6-4-14(5-7-15)8-9-16;;/h13,16-17H,2-12H2,1H3;2*1H
InChIKeyYULKMSNIKLVZKT-UHFFFAOYSA-N
MW333.30 g/mol
LogP0.62
Rot. Bonds9

About 1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride

1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride (PubChem CID 16958263) has the molecular formula C13H30Cl2N2O3 and a molecular weight of 333.30 g/mol. Its IUPAC name is 1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
PubChem CID16958263
Molecular FormulaC13H30Cl2N2O3
Molecular Weight333.30 g/mol
Exact Mass332.16
IUPAC Name1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
SMILESCCCCOCC(O)CN1CCN(CCO)CC1.Cl.Cl
InChIInChI=1S/C13H28N2O3.2ClH/c1-2-3-10-18-12-13(17)11-15-6-4-14(5-7-15)8-9-16;;/h13,16-17H,2-12H2,1H3;2*1H
InChIKeyYULKMSNIKLVZKT-UHFFFAOYSA-N
XLogP0.62
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-3-(4-propylpiperazin-1-yl)propan-2-ol
CID 107263711
1-butoxy-3-[4-(1-hydroxyethyl)piperidin-1-yl]propan-2-ol
CID 107264000
1-octoxy-3-piperidin-1-ylpropan-2-ol
CID 566865
1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde
CID 107264386
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol
CID 107263746
1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 18590108
1-(3-butoxy-2-hydroxypropyl)-4-methylazepan-4-ol
CID 107407215
1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol
CID 107271874
1-(3-butoxy-2-hydroxypropyl)-4-methylpiperidine-4-carbonitrile
CID 107263200
1-butoxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 3667051
1-butoxy-3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propan-2-ol
CID 3482388
(2R)-1-butoxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 30844662

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride (CID 16958263) is 1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride is CCCCOCC(O)CN1CCN(CCO)CC1.Cl.Cl.
What is the InChIKey of 1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
The InChIKey is YULKMSNIKLVZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O3.2ClH/c1-2-3-10-18-12-13(17)11-15-6-4-14(5-7-15)8-9-16;;/h13,16-17H,2-12H2,1H3;2*1H.
What are the key properties of 1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride?
1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride has a molecular weight of 333.30 g/mol, XLogP of 0.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 16958263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).