5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol

C20H25NO — CID 11779289

IUPAC5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol
SMILESCC(C)(C)c1ccc(CNC2Cc3ccccc3C2)c(O)c1
InChIInChI=1S/C20H25NO/c1-20(2,3)17-9-8-16(19(22)12-17)13-21-18-10-14-6-4-5-7-15(14)11-18/h4-9,12,18,21-22H,10-11,13H2,1-3H3
InChIKeyTYLYBNLKJJKKIY-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.95
Rot. Bonds3

About 5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol

5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol (PubChem CID 11779289) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is 5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol
PubChem CID11779289
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC Name5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol
SMILESCC(C)(C)c1ccc(CNC2Cc3ccccc3C2)c(O)c1
InChIInChI=1S/C20H25NO/c1-20(2,3)17-9-8-16(19(22)12-17)13-21-18-10-14-6-4-5-7-15(14)11-18/h4-9,12,18,21-22H,10-11,13H2,1-3H3
InChIKeyTYLYBNLKJJKKIY-UHFFFAOYSA-N
XLogP3.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.95
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 5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol?
The IUPAC name of 5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol (CID 11779289) is 5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol.
What is the SMILES notation for 5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol?
The canonical SMILES for 5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol is CC(C)(C)c1ccc(CNC2Cc3ccccc3C2)c(O)c1.
What is the InChIKey of 5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol?
The InChIKey is TYLYBNLKJJKKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO/c1-20(2,3)17-9-8-16(19(22)12-17)13-21-18-10-14-6-4-5-7-15(14)11-18/h4-9,12,18,21-22H,10-11,13H2,1-3H3.
What are the key properties of 5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol?
5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol has a molecular weight of 295.43 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenol is sourced from PubChem (CID 11779289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).