2-tert-butyl-6-[[[(3R,4S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylamino]oxan-4-yl]amino]methyl]-4-methylphenol

C29H44N2O3 — CID 57219925

IUPAC2-tert-butyl-6-[[[(3R,4S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylamino]oxan-4-yl]amino]methyl]-4-methylphenol
SMILESCc1cc(CN[C@H]2CCOC[C@@H]2NCc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H44N2O3/c1-18-11-20(26(32)22(13-18)28(3,4)5)15-30-24-9-10-34-17-25(24)31-16-21-12-19(2)14-23(27(21)33)29(6,7)8/h11-14,24-25,30-33H,9-10,15-17H2,1-8H3/t24-,25-/m0/s1
InChIKeyDWEYFOPXBBPUKY-DQEYMECFSA-N
MW468.68 g/mol
LogP5.35
Rot. Bonds6

About 2-tert-butyl-6-[[[(3R,4S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylamino]oxan-4-yl]amino]methyl]-4-methylphenol

2-tert-butyl-6-[[[(3R,4S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylamino]oxan-4-yl]amino]methyl]-4-methylphenol (PubChem CID 57219925) has the molecular formula C29H44N2O3 and a molecular weight of 468.68 g/mol. Its IUPAC name is 2-tert-butyl-6-[[[(3R,4S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylamino]oxan-4-yl]amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[[(3R,4S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylamino]oxan-4-yl]amino]methyl]-4-methylphenol
PubChem CID57219925
Molecular FormulaC29H44N2O3
Molecular Weight468.68 g/mol
Exact Mass468.34
IUPAC Name2-tert-butyl-6-[[[(3R,4S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylamino]oxan-4-yl]amino]methyl]-4-methylphenol
SMILESCc1cc(CN[C@H]2CCOC[C@@H]2NCc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C29H44N2O3/c1-18-11-20(26(32)22(13-18)28(3,4)5)15-30-24-9-10-34-17-25(24)31-16-21-12-19(2)14-23(27(21)33)29(6,7)8/h11-14,24-25,30-33H,9-10,15-17H2,1-8H3/t24-,25-/m0/s1
InChIKeyDWEYFOPXBBPUKY-DQEYMECFSA-N
XLogP5.35
TPSA73.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[[(3R,4S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylamino]oxan-4-yl]amino]methyl]-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[[[(3R,4S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylamino]oxan-4-yl]amino]methyl]-4-methylphenol (CID 57219925) is 2-tert-butyl-6-[[[(3R,4S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylamino]oxan-4-yl]amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[[[(3R,4S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylamino]oxan-4-yl]amino]methyl]-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[[[(3R,4S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylamino]oxan-4-yl]amino]methyl]-4-methylphenol is Cc1cc(CN[C@H]2CCOC[C@@H]2NCc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[[[(3R,4S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylamino]oxan-4-yl]amino]methyl]-4-methylphenol?
The InChIKey is DWEYFOPXBBPUKY-DQEYMECFSA-N. The full InChI is InChI=1S/C29H44N2O3/c1-18-11-20(26(32)22(13-18)28(3,4)5)15-30-24-9-10-34-17-25(24)31-16-21-12-19(2)14-23(27(21)33)29(6,7)8/h11-14,24-25,30-33H,9-10,15-17H2,1-8H3/t24-,25-/m0/s1.
What are the key properties of 2-tert-butyl-6-[[[(3R,4S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylamino]oxan-4-yl]amino]methyl]-4-methylphenol?
2-tert-butyl-6-[[[(3R,4S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylamino]oxan-4-yl]amino]methyl]-4-methylphenol has a molecular weight of 468.68 g/mol, XLogP of 5.35, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[[(3R,4S)-3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylamino]oxan-4-yl]amino]methyl]-4-methylphenol is sourced from PubChem (CID 57219925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).