2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol

C21H31N2OP — CID 141043283

IUPAC2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol
SMILESCC(C)(C)c1cc(PCNCc2cccnc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H31N2OP/c1-20(2,3)17-10-16(11-18(19(17)24)21(4,5)6)25-14-23-13-15-8-7-9-22-12-15/h7-12,23-25H,13-14H2,1-6H3
InChIKeyDOJIWWSPKFPXKT-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.43
Rot. Bonds5

About 2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol

2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol (PubChem CID 141043283) has the molecular formula C21H31N2OP and a molecular weight of 358.47 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol
PubChem CID141043283
Molecular FormulaC21H31N2OP
Molecular Weight358.47 g/mol
Exact Mass358.22
IUPAC Name2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol
SMILESCC(C)(C)c1cc(PCNCc2cccnc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H31N2OP/c1-20(2,3)17-10-16(11-18(19(17)24)21(4,5)6)25-14-23-13-15-8-7-9-22-12-15/h7-12,23-25H,13-14H2,1-6H3
InChIKeyDOJIWWSPKFPXKT-UHFFFAOYSA-N
XLogP4.43
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(pyridin-3-ylmethylamino)butan-2-ol
CID 63934733
3,5-ditert-butyl-2-[(2-pyridin-3-ylethylamino)methyl]phenol
CID 10315227
3,3-dimethyl-4-(pyridin-3-ylmethylamino)butan-1-ol
CID 111470754
1-phenyl-N-(pyridin-3-ylmethyl)methanamine;N-(pyridin-3-ylmethyl)ethanamine
CID 174270590
4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol
CID 170984159
2,6-dichloro-4-(pyridin-3-ylmethylamino)phenol
CID 18778349
2,3-dimethyl-1-(pyridin-3-ylmethylamino)pentan-2-ol
CID 111118943
1-pyridin-4-yl-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride
CID 163329891
N-[(3,5-dichlorophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 54803200
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-pyridin-3-ylmethanamine
CID 83082450
1-(pyridin-3-ylmethylamino)butan-2-ol
CID 18726795
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910888

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol (CID 141043283) is 2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol is CC(C)(C)c1cc(PCNCc2cccnc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol?
The InChIKey is DOJIWWSPKFPXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N2OP/c1-20(2,3)17-10-16(11-18(19(17)24)21(4,5)6)25-14-23-13-15-8-7-9-22-12-15/h7-12,23-25H,13-14H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol?
2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol has a molecular weight of 358.47 g/mol, XLogP of 4.43, 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-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol is sourced from PubChem (CID 141043283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).