3,5-ditert-butyl-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenol

C24H33NO — CID 11725523

IUPAC3,5-ditert-butyl-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenol
SMILESCC(C)(C)c1cc(O)c(CN[C@H]2CCc3ccccc32)c(C(C)(C)C)c1
InChIInChI=1S/C24H33NO/c1-23(2,3)17-13-20(24(4,5)6)19(22(26)14-17)15-25-21-12-11-16-9-7-8-10-18(16)21/h7-10,13-14,21,25-26H,11-12,15H2,1-6H3/t21-/m0/s1
InChIKeyVOWGQIJXNOWLAT-NRFANRHFSA-N
MW351.53 g/mol
LogP5.76
Rot. Bonds3

About 3,5-ditert-butyl-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenol

3,5-ditert-butyl-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenol (PubChem CID 11725523) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenol.

Molecular Properties

Compound Name3,5-ditert-butyl-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenol
PubChem CID11725523
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC Name3,5-ditert-butyl-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenol
SMILESCC(C)(C)c1cc(O)c(CN[C@H]2CCc3ccccc32)c(C(C)(C)C)c1
InChIInChI=1S/C24H33NO/c1-23(2,3)17-13-20(24(4,5)6)19(22(26)14-17)15-25-21-12-11-16-9-7-8-10-18(16)21/h7-10,13-14,21,25-26H,11-12,15H2,1-6H3/t21-/m0/s1
InChIKeyVOWGQIJXNOWLAT-NRFANRHFSA-N
XLogP5.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3,5-ditert-butyl-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenol?
The IUPAC name of 3,5-ditert-butyl-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenol (CID 11725523) is 3,5-ditert-butyl-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenol.
What is the SMILES notation for 3,5-ditert-butyl-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenol?
The canonical SMILES for 3,5-ditert-butyl-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenol is CC(C)(C)c1cc(O)c(CN[C@H]2CCc3ccccc32)c(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenol?
The InChIKey is VOWGQIJXNOWLAT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H33NO/c1-23(2,3)17-13-20(24(4,5)6)19(22(26)14-17)15-25-21-12-11-16-9-7-8-10-18(16)21/h7-10,13-14,21,25-26H,11-12,15H2,1-6H3/t21-/m0/s1.
What are the key properties of 3,5-ditert-butyl-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenol?
3,5-ditert-butyl-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenol has a molecular weight of 351.53 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-[[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]methyl]phenol is sourced from PubChem (CID 11725523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).