2,4,6-tris[bis(but-2-enyl)amino]phenol

C30H45N3O — CID 139887306

IUPAC2,4,6-tris[bis(but-2-enyl)amino]phenol
SMILESCC=CCN(CC=CC)c1cc(N(CC=CC)CC=CC)c(O)c(N(CC=CC)CC=CC)c1
InChIInChI=1S/C30H45N3O/c1-7-13-19-31(20-14-8-2)27-25-28(32(21-15-9-3)22-16-10-4)30(34)29(26-27)33(23-17-11-5)24-18-12-6/h7-18,25-26,34H,19-24H2,1-6H3
InChIKeyTWXMCZSCWLGTSM-UHFFFAOYSA-N
MW463.71 g/mol
LogP7.27
Rot. Bonds15

About 2,4,6-tris[bis(but-2-enyl)amino]phenol

2,4,6-tris[bis(but-2-enyl)amino]phenol (PubChem CID 139887306) has the molecular formula C30H45N3O and a molecular weight of 463.71 g/mol. Its IUPAC name is 2,4,6-tris[bis(but-2-enyl)amino]phenol.

Molecular Properties

Compound Name2,4,6-tris[bis(but-2-enyl)amino]phenol
PubChem CID139887306
Molecular FormulaC30H45N3O
Molecular Weight463.71 g/mol
Exact Mass463.36
IUPAC Name2,4,6-tris[bis(but-2-enyl)amino]phenol
SMILESCC=CCN(CC=CC)c1cc(N(CC=CC)CC=CC)c(O)c(N(CC=CC)CC=CC)c1
InChIInChI=1S/C30H45N3O/c1-7-13-19-31(20-14-8-2)27-25-28(32(21-15-9-3)22-16-10-4)30(34)29(26-27)33(23-17-11-5)24-18-12-6/h7-18,25-26,34H,19-24H2,1-6H3
InChIKeyTWXMCZSCWLGTSM-UHFFFAOYSA-N
XLogP7.27
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[bis(but-2-enyl)amino]phenol?
The IUPAC name of 2,4,6-tris[bis(but-2-enyl)amino]phenol (CID 139887306) is 2,4,6-tris[bis(but-2-enyl)amino]phenol.
What is the SMILES notation for 2,4,6-tris[bis(but-2-enyl)amino]phenol?
The canonical SMILES for 2,4,6-tris[bis(but-2-enyl)amino]phenol is CC=CCN(CC=CC)c1cc(N(CC=CC)CC=CC)c(O)c(N(CC=CC)CC=CC)c1.
What is the InChIKey of 2,4,6-tris[bis(but-2-enyl)amino]phenol?
The InChIKey is TWXMCZSCWLGTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O/c1-7-13-19-31(20-14-8-2)27-25-28(32(21-15-9-3)22-16-10-4)30(34)29(26-27)33(23-17-11-5)24-18-12-6/h7-18,25-26,34H,19-24H2,1-6H3.
What are the key properties of 2,4,6-tris[bis(but-2-enyl)amino]phenol?
2,4,6-tris[bis(but-2-enyl)amino]phenol has a molecular weight of 463.71 g/mol, XLogP of 7.27, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[bis(but-2-enyl)amino]phenol is sourced from PubChem (CID 139887306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).