4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol

C29H45NO3 — CID 102157126

IUPAC4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol
SMILESCc1cc(C(C)(C)C)cc(CN(CCCCCO)Cc2cc(C(C)(C)C)cc(C)c2O)c1O
InChIInChI=1S/C29H45NO3/c1-20-14-24(28(3,4)5)16-22(26(20)32)18-30(12-10-9-11-13-31)19-23-17-25(29(6,7)8)15-21(2)27(23)33/h14-17,31-33H,9-13,18-19H2,1-8H3
InChIKeyQRDQEZMXQKOODA-UHFFFAOYSA-N
MW455.68 g/mol
LogP6.47
Rot. Bonds9

About 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol

4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol (PubChem CID 102157126) has the molecular formula C29H45NO3 and a molecular weight of 455.68 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol
PubChem CID102157126
Molecular FormulaC29H45NO3
Molecular Weight455.68 g/mol
Exact Mass455.34
IUPAC Name4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol
SMILESCc1cc(C(C)(C)C)cc(CN(CCCCCO)Cc2cc(C(C)(C)C)cc(C)c2O)c1O
InChIInChI=1S/C29H45NO3/c1-20-14-24(28(3,4)5)16-22(26(20)32)18-30(12-10-9-11-13-31)19-23-17-25(29(6,7)8)15-21(2)27(23)33/h14-17,31-33H,9-13,18-19H2,1-8H3
InChIKeyQRDQEZMXQKOODA-UHFFFAOYSA-N
XLogP6.47
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.68
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol with MolForge

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Related Compounds

4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(4-hydroxybutyl)amino]methyl]-6-methylphenol
CID 102157123
4-tert-butyl-2-(5-hydroxypentyl)-6-methylphenol
CID 21199833
4-[(5-tert-butyl-2-methylphenyl)methyl-methylamino]butan-1-ol
CID 115217659
2-[[bis[3-(dimethylamino)propyl]amino]methyl]-4,6-ditert-butylphenol
CID 30981664
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 60686630
3-[(4-tert-butyl-2,6-dimethylphenyl)methyl-methylamino]propan-1-ol
CID 115216933
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[3-[ethoxy(dihydroxy)silyl]propyl]amino]methyl]phenol;hydrate
CID 139211955
4-[1-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]ethyl]-2,6-dimethylphenol;methanol
CID 145345584
4-tert-butyl-2-[(hydroxyamino)methyl]-6-methylphenol;hydrochloride
CID 20553836
2-[[2-[6-hydroxyhexyl-[(2-methylphenyl)methyl]amino]ethyl-(hydroxymethyl)amino]methyl]phenol
CID 134530594
2-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-[3-[[aminomethyl-[8-[aminomethyl-[(5-tert-butyl-2-hydroxyphenyl)methyl]amino]octyl]amino]methyl]-4-hydroxyphenyl]phenol
CID 139547090
5-[ethyl-(2-hydroxy-2-methylpropyl)amino]pentan-1-ol
CID 79047122

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol?
The IUPAC name of 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol (CID 102157126) is 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol.
What is the SMILES notation for 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol?
The canonical SMILES for 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol is Cc1cc(C(C)(C)C)cc(CN(CCCCCO)Cc2cc(C(C)(C)C)cc(C)c2O)c1O.
What is the InChIKey of 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol?
The InChIKey is QRDQEZMXQKOODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO3/c1-20-14-24(28(3,4)5)16-22(26(20)32)18-30(12-10-9-11-13-31)19-23-17-25(29(6,7)8)15-21(2)27(23)33/h14-17,31-33H,9-13,18-19H2,1-8H3.
What are the key properties of 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol?
4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol has a molecular weight of 455.68 g/mol, XLogP of 6.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[(5-tert-butyl-2-hydroxy-3-methylphenyl)methyl-(5-hydroxypentyl)amino]methyl]-6-methylphenol is sourced from PubChem (CID 102157126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).