3,5-ditert-butyl-2-[(2-pyridin-3-ylethylamino)methyl]phenol

C22H32N2O — CID 10315227

IUPAC3,5-ditert-butyl-2-[(2-pyridin-3-ylethylamino)methyl]phenol
SMILESCC(C)(C)c1cc(O)c(CNCCc2cccnc2)c(C(C)(C)C)c1
InChIInChI=1S/C22H32N2O/c1-21(2,3)17-12-19(22(4,5)6)18(20(25)13-17)15-24-11-9-16-8-7-10-23-14-16/h7-8,10,12-14,24-25H,9,11,15H2,1-6H3
InChIKeyNHYNMAMQCCXJME-UHFFFAOYSA-N
MW340.51 g/mol
LogP4.71
Rot. Bonds5

About 3,5-ditert-butyl-2-[(2-pyridin-3-ylethylamino)methyl]phenol

3,5-ditert-butyl-2-[(2-pyridin-3-ylethylamino)methyl]phenol (PubChem CID 10315227) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-[(2-pyridin-3-ylethylamino)methyl]phenol.

Molecular Properties

Compound Name3,5-ditert-butyl-2-[(2-pyridin-3-ylethylamino)methyl]phenol
PubChem CID10315227
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name3,5-ditert-butyl-2-[(2-pyridin-3-ylethylamino)methyl]phenol
SMILESCC(C)(C)c1cc(O)c(CNCCc2cccnc2)c(C(C)(C)C)c1
InChIInChI=1S/C22H32N2O/c1-21(2,3)17-12-19(22(4,5)6)18(20(25)13-17)15-24-11-9-16-8-7-10-23-14-16/h7-8,10,12-14,24-25H,9,11,15H2,1-6H3
InChIKeyNHYNMAMQCCXJME-UHFFFAOYSA-N
XLogP4.71
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-pyridin-3-ylethanamine
CID 60761296
5-methoxy-2-[(2-pyridin-3-ylethylamino)methyl]phenol
CID 61261961
4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62215588
N-[(2-methylphenyl)methyl]-2-pyridin-3-ylethanamine
CID 60761777
N-tert-butyl-2-(2-pyridin-3-ylethylamino)acetamide
CID 60912742
4-[(2-pyridin-3-ylethylamino)methyl]aniline
CID 115212558
3-methylsulfonyl-N-(2-pyridin-3-ylethyl)propan-1-amine
CID 63190850
3,3-dimethyl-4-(2-pyridin-3-ylethylamino)butanoic acid
CID 115220433
2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol
CID 141043283
3-methyl-N-(2-pyridin-3-ylethyl)but-3-en-1-amine
CID 114472077
4-chloro-2-methoxy-6-[(2-pyridin-3-ylethylamino)methyl]phenol
CID 104646102
[5-[(2-pyridin-3-ylethylamino)methyl]furan-2-yl]methanol
CID 64592557

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2-[(2-pyridin-3-ylethylamino)methyl]phenol?
The IUPAC name of 3,5-ditert-butyl-2-[(2-pyridin-3-ylethylamino)methyl]phenol (CID 10315227) is 3,5-ditert-butyl-2-[(2-pyridin-3-ylethylamino)methyl]phenol.
What is the SMILES notation for 3,5-ditert-butyl-2-[(2-pyridin-3-ylethylamino)methyl]phenol?
The canonical SMILES for 3,5-ditert-butyl-2-[(2-pyridin-3-ylethylamino)methyl]phenol is CC(C)(C)c1cc(O)c(CNCCc2cccnc2)c(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-2-[(2-pyridin-3-ylethylamino)methyl]phenol?
The InChIKey is NHYNMAMQCCXJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O/c1-21(2,3)17-12-19(22(4,5)6)18(20(25)13-17)15-24-11-9-16-8-7-10-23-14-16/h7-8,10,12-14,24-25H,9,11,15H2,1-6H3.
What are the key properties of 3,5-ditert-butyl-2-[(2-pyridin-3-ylethylamino)methyl]phenol?
3,5-ditert-butyl-2-[(2-pyridin-3-ylethylamino)methyl]phenol has a molecular weight of 340.51 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-[(2-pyridin-3-ylethylamino)methyl]phenol is sourced from PubChem (CID 10315227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).