2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol

C16H26N2O2 — CID 82979285

IUPAC2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol
SMILESCCCOc1ccc(CN2CCN(C)C(C)C2)c(O)c1
InChIInChI=1S/C16H26N2O2/c1-4-9-20-15-6-5-14(16(19)10-15)12-18-8-7-17(3)13(2)11-18/h5-6,10,13,19H,4,7-9,11-12H2,1-3H3
InChIKeyGGUWLIWKYYMVFX-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.32
Rot. Bonds5

About 2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol

2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol (PubChem CID 82979285) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol.

Molecular Properties

Compound Name2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol
PubChem CID82979285
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol
SMILESCCCOc1ccc(CN2CCN(C)C(C)C2)c(O)c1
InChIInChI=1S/C16H26N2O2/c1-4-9-20-15-6-5-14(16(19)10-15)12-18-8-7-17(3)13(2)11-18/h5-6,10,13,19H,4,7-9,11-12H2,1-3H3
InChIKeyGGUWLIWKYYMVFX-UHFFFAOYSA-N
XLogP2.32
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol?
The IUPAC name of 2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol (CID 82979285) is 2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol.
What is the SMILES notation for 2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol?
The canonical SMILES for 2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol is CCCOc1ccc(CN2CCN(C)C(C)C2)c(O)c1.
What is the InChIKey of 2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol?
The InChIKey is GGUWLIWKYYMVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-9-20-15-6-5-14(16(19)10-15)12-18-8-7-17(3)13(2)11-18/h5-6,10,13,19H,4,7-9,11-12H2,1-3H3.
What are the key properties of 2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol?
2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol has a molecular weight of 278.40 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylpiperazin-1-yl)methyl]-5-propoxyphenol is sourced from PubChem (CID 82979285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).