2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol

C21H36N2O — CID 3294488

IUPAC2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol
SMILESCC(C)(C)c1cc(CNCCN2CCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H36N2O/c1-20(2,3)17-13-16(14-18(19(17)24)21(4,5)6)15-22-9-12-23-10-7-8-11-23/h13-14,22,24H,7-12,15H2,1-6H3
InChIKeyKGPUCLNGEQPKRK-UHFFFAOYSA-N
MW332.53 g/mol
LogP4.17
Rot. Bonds5

About 2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol

2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol (PubChem CID 3294488) has the molecular formula C21H36N2O and a molecular weight of 332.53 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol
PubChem CID3294488
Molecular FormulaC21H36N2O
Molecular Weight332.53 g/mol
Exact Mass332.28
IUPAC Name2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol
SMILESCC(C)(C)c1cc(CNCCN2CCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H36N2O/c1-20(2,3)17-13-16(14-18(19(17)24)21(4,5)6)15-22-9-12-23-10-7-8-11-23/h13-14,22,24H,7-12,15H2,1-6H3
InChIKeyKGPUCLNGEQPKRK-UHFFFAOYSA-N
XLogP4.17
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 112705216
N-[(3,5-dichlorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 61037688
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol
CID 115406049
3-(4-methylpiperazin-1-yl)-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899289
3-pyrrolidin-1-yl-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899287
N-[(3,5-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 54860881
2-(azepan-1-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]ethanamine
CID 60956791
2-tert-butyl-6-[[3-tert-butyl-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]methyl]-4-(piperidin-1-ylmethyl)phenol
CID 21053756
2-pyrrolidin-1-yl-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 66409144
N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 5039009
N-[(4-chlorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 60684360

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol (CID 3294488) is 2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol is CC(C)(C)c1cc(CNCCN2CCCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol?
The InChIKey is KGPUCLNGEQPKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O/c1-20(2,3)17-13-16(14-18(19(17)24)21(4,5)6)15-22-9-12-23-10-7-8-11-23/h13-14,22,24H,7-12,15H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol?
2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol has a molecular weight of 332.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol is sourced from PubChem (CID 3294488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).