2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline

C15H25N3O — CID 55232962

IUPAC2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline
SMILESCCOc1cc(N2CCN(C)C(C)(C)C2)ccc1N
InChIInChI=1S/C15H25N3O/c1-5-19-14-10-12(6-7-13(14)16)18-9-8-17(4)15(2,3)11-18/h6-7,10H,5,8-9,11,16H2,1-4H3
InChIKeyLPRRRKQDHRUJRN-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.20
Rot. Bonds3

About 2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline

2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline (PubChem CID 55232962) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline
PubChem CID55232962
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline
SMILESCCOc1cc(N2CCN(C)C(C)(C)C2)ccc1N
InChIInChI=1S/C15H25N3O/c1-5-19-14-10-12(6-7-13(14)16)18-9-8-17(4)15(2,3)11-18/h6-7,10H,5,8-9,11,16H2,1-4H3
InChIKeyLPRRRKQDHRUJRN-UHFFFAOYSA-N
XLogP2.20
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline?
The IUPAC name of 2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline (CID 55232962) is 2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline.
What is the SMILES notation for 2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline?
The canonical SMILES for 2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline is CCOc1cc(N2CCN(C)C(C)(C)C2)ccc1N.
What is the InChIKey of 2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline?
The InChIKey is LPRRRKQDHRUJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-5-19-14-10-12(6-7-13(14)16)18-9-8-17(4)15(2,3)11-18/h6-7,10H,5,8-9,11,16H2,1-4H3.
What are the key properties of 2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline?
2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline has a molecular weight of 263.38 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(3,3,4-trimethylpiperazin-1-yl)aniline is sourced from PubChem (CID 55232962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).