2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol

C33H61NO — CID 23346787

IUPAC2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol
SMILESCCCCCCCCCc1cc(CCCCCCCCC)c(O)c(CN(CC(C)C)CC(C)C)c1
InChIInChI=1S/C33H61NO/c1-7-9-11-13-15-17-19-21-30-23-31(22-20-18-16-14-12-10-8-2)33(35)32(24-30)27-34(25-28(3)4)26-29(5)6/h23-24,28-29,35H,7-22,25-27H2,1-6H3
InChIKeyLOBHJTRTUJEVRL-UHFFFAOYSA-N
MW487.86 g/mol
LogP10.09
Rot. Bonds22

About 2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol

2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol (PubChem CID 23346787) has the molecular formula C33H61NO and a molecular weight of 487.86 g/mol. Its IUPAC name is 2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol.

Molecular Properties

Compound Name2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol
PubChem CID23346787
Molecular FormulaC33H61NO
Molecular Weight487.86 g/mol
Exact Mass487.48
IUPAC Name2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol
SMILESCCCCCCCCCc1cc(CCCCCCCCC)c(O)c(CN(CC(C)C)CC(C)C)c1
InChIInChI=1S/C33H61NO/c1-7-9-11-13-15-17-19-21-30-23-31(22-20-18-16-14-12-10-8-2)33(35)32(24-30)27-34(25-28(3)4)26-29(5)6/h23-24,28-29,35H,7-22,25-27H2,1-6H3
InChIKeyLOBHJTRTUJEVRL-UHFFFAOYSA-N
XLogP10.09
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.86
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-triheptylphenol
CID 139692303
4-butyl-2,6-didodecylphenol
CID 66619638
2,4,6-tris[10-(didecylamino)decyl]phenol
CID 150630687
2,6-bis(2-methylpropyl)-4-nonylphenol
CID 126622784
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
2-butyl-4-pentyl-6-propylphenol
CID 66878895
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol
CID 21499299
2-[2,2-dihydroxyethyl-[(2-hydroxy-5-octylphenyl)methyl]amino]ethane-1,1-diol
CID 101326369
2-[2,2-dihydroxyethyl-[(5-heptyl-2-hydroxyphenyl)methyl]amino]ethane-1,1-diol
CID 101326363
2-(methylaminomethyl)-4,6-di(nonyl)phenol
CID 23346792
2,6-diethyl-4-pentylphenol
CID 66879488

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol?
The IUPAC name of 2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol (CID 23346787) is 2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol.
What is the SMILES notation for 2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol?
The canonical SMILES for 2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol is CCCCCCCCCc1cc(CCCCCCCCC)c(O)c(CN(CC(C)C)CC(C)C)c1.
What is the InChIKey of 2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol?
The InChIKey is LOBHJTRTUJEVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61NO/c1-7-9-11-13-15-17-19-21-30-23-31(22-20-18-16-14-12-10-8-2)33(35)32(24-30)27-34(25-28(3)4)26-29(5)6/h23-24,28-29,35H,7-22,25-27H2,1-6H3.
What are the key properties of 2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol?
2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol has a molecular weight of 487.86 g/mol, XLogP of 10.09, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol is sourced from PubChem (CID 23346787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).