2-[1-(3,3,4-trimethylpiperazin-1-yl)propyl]phenol

C16H26N2O — CID 82980842

IUPAC2-[1-(3,3,4-trimethylpiperazin-1-yl)propyl]phenol
SMILESCCC(c1ccccc1O)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C16H26N2O/c1-5-14(13-8-6-7-9-15(13)19)18-11-10-17(4)16(2,3)12-18/h6-9,14,19H,5,10-12H2,1-4H3
InChIKeySVMJHDKGEVTJAV-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.87
Rot. Bonds3

About 2-[1-(3,3,4-trimethylpiperazin-1-yl)propyl]phenol

2-[1-(3,3,4-trimethylpiperazin-1-yl)propyl]phenol (PubChem CID 82980842) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-[1-(3,3,4-trimethylpiperazin-1-yl)propyl]phenol.

Molecular Properties

Compound Name2-[1-(3,3,4-trimethylpiperazin-1-yl)propyl]phenol
PubChem CID82980842
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name2-[1-(3,3,4-trimethylpiperazin-1-yl)propyl]phenol
SMILESCCC(c1ccccc1O)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C16H26N2O/c1-5-14(13-8-6-7-9-15(13)19)18-11-10-17(4)16(2,3)12-18/h6-9,14,19H,5,10-12H2,1-4H3
InChIKeySVMJHDKGEVTJAV-UHFFFAOYSA-N
XLogP2.87
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(3,3,4-trimethylpiperazin-1-yl)propyl]phenol?
The IUPAC name of 2-[1-(3,3,4-trimethylpiperazin-1-yl)propyl]phenol (CID 82980842) is 2-[1-(3,3,4-trimethylpiperazin-1-yl)propyl]phenol.
What is the SMILES notation for 2-[1-(3,3,4-trimethylpiperazin-1-yl)propyl]phenol?
The canonical SMILES for 2-[1-(3,3,4-trimethylpiperazin-1-yl)propyl]phenol is CCC(c1ccccc1O)N1CCN(C)C(C)(C)C1.
What is the InChIKey of 2-[1-(3,3,4-trimethylpiperazin-1-yl)propyl]phenol?
The InChIKey is SVMJHDKGEVTJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-5-14(13-8-6-7-9-15(13)19)18-11-10-17(4)16(2,3)12-18/h6-9,14,19H,5,10-12H2,1-4H3.
What are the key properties of 2-[1-(3,3,4-trimethylpiperazin-1-yl)propyl]phenol?
2-[1-(3,3,4-trimethylpiperazin-1-yl)propyl]phenol has a molecular weight of 262.40 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3,4-trimethylpiperazin-1-yl)propyl]phenol is sourced from PubChem (CID 82980842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).