2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-ditert-butylphenol

C19H32N2O — CID 88546796

IUPAC2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(N2CCCC2CN)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H32N2O/c1-18(2,3)13-10-15(19(4,5)6)17(22)16(11-13)21-9-7-8-14(21)12-20/h10-11,14,22H,7-9,12,20H2,1-6H3
InChIKeyFCECSQNAJRFPCX-UHFFFAOYSA-N
MW304.48 g/mol
LogP3.91
Rot. Bonds2

About 2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-ditert-butylphenol

2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-ditert-butylphenol (PubChem CID 88546796) has the molecular formula C19H32N2O and a molecular weight of 304.48 g/mol. Its IUPAC name is 2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-ditert-butylphenol
PubChem CID88546796
Molecular FormulaC19H32N2O
Molecular Weight304.48 g/mol
Exact Mass304.25
IUPAC Name2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(N2CCCC2CN)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H32N2O/c1-18(2,3)13-10-15(19(4,5)6)17(22)16(11-13)21-9-7-8-14(21)12-20/h10-11,14,22H,7-9,12,20H2,1-6H3
InChIKeyFCECSQNAJRFPCX-UHFFFAOYSA-N
XLogP3.91
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-ditert-butyl-6-(2-butylpyrrolidin-1-yl)phenol;3,5-ditert-butylphenol
CID 158827924
2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-dibromophenol
CID 70566730
2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-diiodophenol
CID 70565783
2,4-ditert-butyl-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol
CID 40501486
[1-(5-tert-butylpyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 103279190
[1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanamine
CID 62592985
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methanamine
CID 16643268
[(2S)-1-(2-fluorophenyl)pyrrolidin-2-yl]methanamine
CID 130691324
[1-(5-tert-butyl-2-pyridinyl)azepan-2-yl]methanamine
CID 107875713
[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methanamine;hydrochloride
CID 71638307
2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide
CID 113284607

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-ditert-butylphenol (CID 88546796) is 2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-ditert-butylphenol is CC(C)(C)c1cc(N2CCCC2CN)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-ditert-butylphenol?
The InChIKey is FCECSQNAJRFPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O/c1-18(2,3)13-10-15(19(4,5)6)17(22)16(11-13)21-9-7-8-14(21)12-20/h10-11,14,22H,7-9,12,20H2,1-6H3.
What are the key properties of 2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-ditert-butylphenol?
2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-ditert-butylphenol has a molecular weight of 304.48 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)pyrrolidin-1-yl]-4,6-ditert-butylphenol is sourced from PubChem (CID 88546796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).