4-nonylphenol;2-piperazin-1-ylethanamine

C21H39N3O — CID 86058031

IUPAC4-nonylphenol;2-piperazin-1-ylethanamine
SMILESCCCCCCCCCc1ccc(O)cc1.NCCN1CCNCC1
InChIInChI=1S/C15H24O.C6H15N3/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14;7-1-4-9-5-2-8-3-6-9/h10-13,16H,2-9H2,1H3;8H,1-7H2
InChIKeyZZRPJIYQORCNGT-UHFFFAOYSA-N
MW349.56 g/mol
LogP3.54
Rot. Bonds10

About 4-nonylphenol;2-piperazin-1-ylethanamine

4-nonylphenol;2-piperazin-1-ylethanamine (PubChem CID 86058031) has the molecular formula C21H39N3O and a molecular weight of 349.56 g/mol. Its IUPAC name is 4-nonylphenol;2-piperazin-1-ylethanamine.

Molecular Properties

Compound Name4-nonylphenol;2-piperazin-1-ylethanamine
PubChem CID86058031
Molecular FormulaC21H39N3O
Molecular Weight349.56 g/mol
Exact Mass349.31
IUPAC Name4-nonylphenol;2-piperazin-1-ylethanamine
SMILESCCCCCCCCCc1ccc(O)cc1.NCCN1CCNCC1
InChIInChI=1S/C15H24O.C6H15N3/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14;7-1-4-9-5-2-8-3-6-9/h10-13,16H,2-9H2,1H3;8H,1-7H2
InChIKeyZZRPJIYQORCNGT-UHFFFAOYSA-N
XLogP3.54
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 53.54
H-Bond Donors ≤ 53
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 4-nonylphenol;2-piperazin-1-ylethanamine?
The IUPAC name of 4-nonylphenol;2-piperazin-1-ylethanamine (CID 86058031) is 4-nonylphenol;2-piperazin-1-ylethanamine.
What is the SMILES notation for 4-nonylphenol;2-piperazin-1-ylethanamine?
The canonical SMILES for 4-nonylphenol;2-piperazin-1-ylethanamine is CCCCCCCCCc1ccc(O)cc1.NCCN1CCNCC1.
What is the InChIKey of 4-nonylphenol;2-piperazin-1-ylethanamine?
The InChIKey is ZZRPJIYQORCNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O.C6H15N3/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14;7-1-4-9-5-2-8-3-6-9/h10-13,16H,2-9H2,1H3;8H,1-7H2.
What are the key properties of 4-nonylphenol;2-piperazin-1-ylethanamine?
4-nonylphenol;2-piperazin-1-ylethanamine has a molecular weight of 349.56 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nonylphenol;2-piperazin-1-ylethanamine is sourced from PubChem (CID 86058031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).