4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride

C20H28Cl2N2O — CID 86718568

IUPAC4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride
SMILESCC(C)(C)NCc1cc(C(C)(C)C)cc(-c2ccc(Cl)nc2)c1O.Cl
InChIInChI=1S/C20H27ClN2O.ClH/c1-19(2,3)15-9-14(12-23-20(4,5)6)18(24)16(10-15)13-7-8-17(21)22-11-13;/h7-11,23-24H,12H2,1-6H3;1H
InChIKeyRJNGVZGTDRFERQ-UHFFFAOYSA-N
MW383.36 g/mol
LogP5.72
Rot. Bonds3

About 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride

4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride (PubChem CID 86718568) has the molecular formula C20H28Cl2N2O and a molecular weight of 383.36 g/mol. Its IUPAC name is 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride
PubChem CID86718568
Molecular FormulaC20H28Cl2N2O
Molecular Weight383.36 g/mol
Exact Mass382.16
IUPAC Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride
SMILESCC(C)(C)NCc1cc(C(C)(C)C)cc(-c2ccc(Cl)nc2)c1O.Cl
InChIInChI=1S/C20H27ClN2O.ClH/c1-19(2,3)15-9-14(12-23-20(4,5)6)18(24)16(10-15)13-7-8-17(21)22-11-13;/h7-11,23-24H,12H2,1-6H3;1H
InChIKeyRJNGVZGTDRFERQ-UHFFFAOYSA-N
XLogP5.72
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.36
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride?
The IUPAC name of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride (CID 86718568) is 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride.
What is the SMILES notation for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride?
The canonical SMILES for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride is CC(C)(C)NCc1cc(C(C)(C)C)cc(-c2ccc(Cl)nc2)c1O.Cl.
What is the InChIKey of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride?
The InChIKey is RJNGVZGTDRFERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O.ClH/c1-19(2,3)15-9-14(12-23-20(4,5)6)18(24)16(10-15)13-7-8-17(21)22-11-13;/h7-11,23-24H,12H2,1-6H3;1H.
What are the key properties of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride?
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride has a molecular weight of 383.36 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(6-chloro-3-pyridinyl)phenol;hydrochloride is sourced from PubChem (CID 86718568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).