2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride

C26H34Cl2N2O — CID 131884560

IUPAC2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride
SMILESCC(C)(C)c1cc(CNCc2ccccc2)c(O)c(CNCc2ccccc2)c1.Cl.Cl
InChIInChI=1S/C26H32N2O.2ClH/c1-26(2,3)24-14-22(18-27-16-20-10-6-4-7-11-20)25(29)23(15-24)19-28-17-21-12-8-5-9-13-21;;/h4-15,27-29H,16-19H2,1-3H3;2*1H
InChIKeyKLOSCXQXPZFLGG-UHFFFAOYSA-N
MW461.48 g/mol
LogP6.11
Rot. Bonds8

About 2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride

2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride (PubChem CID 131884560) has the molecular formula C26H34Cl2N2O and a molecular weight of 461.48 g/mol. Its IUPAC name is 2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride.

Molecular Properties

Compound Name2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride
PubChem CID131884560
Molecular FormulaC26H34Cl2N2O
Molecular Weight461.48 g/mol
Exact Mass460.20
IUPAC Name2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride
SMILESCC(C)(C)c1cc(CNCc2ccccc2)c(O)c(CNCc2ccccc2)c1.Cl.Cl
InChIInChI=1S/C26H32N2O.2ClH/c1-26(2,3)24-14-22(18-27-16-20-10-6-4-7-11-20)25(29)23(15-24)19-28-17-21-12-8-5-9-13-21;;/h4-15,27-29H,16-19H2,1-3H3;2*1H
InChIKeyKLOSCXQXPZFLGG-UHFFFAOYSA-N
XLogP6.11
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride?
The IUPAC name of 2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride (CID 131884560) is 2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride.
What is the SMILES notation for 2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride?
The canonical SMILES for 2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride is CC(C)(C)c1cc(CNCc2ccccc2)c(O)c(CNCc2ccccc2)c1.Cl.Cl.
What is the InChIKey of 2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride?
The InChIKey is KLOSCXQXPZFLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O.2ClH/c1-26(2,3)24-14-22(18-27-16-20-10-6-4-7-11-20)25(29)23(15-24)19-28-17-21-12-8-5-9-13-21;;/h4-15,27-29H,16-19H2,1-3H3;2*1H.
What are the key properties of 2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride?
2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride has a molecular weight of 461.48 g/mol, XLogP of 6.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride is sourced from PubChem (CID 131884560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).