2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol

C25H38N2O2 — CID 123908661

IUPAC2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol
SMILESCC(CNCc1cccc(C(C)(C)C)c1O)NCc1cccc(C(C)(C)C)c1O
InChIInChI=1S/C25H38N2O2/c1-17(27-16-19-11-9-13-21(23(19)29)25(5,6)7)14-26-15-18-10-8-12-20(22(18)28)24(2,3)4/h8-13,17,26-29H,14-16H2,1-7H3
InChIKeyHIEQXWZXGXOZKT-UHFFFAOYSA-N
MW398.59 g/mol
LogP4.96
Rot. Bonds7

About 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol

2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol (PubChem CID 123908661) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol
PubChem CID123908661
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol
SMILESCC(CNCc1cccc(C(C)(C)C)c1O)NCc1cccc(C(C)(C)C)c1O
InChIInChI=1S/C25H38N2O2/c1-17(27-16-19-11-9-13-21(23(19)29)25(5,6)7)14-26-15-18-10-8-12-20(22(18)28)24(2,3)4/h8-13,17,26-29H,14-16H2,1-7H3
InChIKeyHIEQXWZXGXOZKT-UHFFFAOYSA-N
XLogP4.96
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-[(2-hydroxyethylamino)methyl]phenol
CID 21199225
2-tert-butyl-6-[[2,6-di(propan-2-yl)anilino]methyl]phenol
CID 174772917
2-tert-butyl-6-[(3-tert-butyl-2-hydroxyphenyl)methyl]phenol;bis(propan-2-ol);titanium
CID 134902928
2-tert-butyl-6-[(2-phenylhydrazinyl)methyl]phenol
CID 169384285
2-tert-butyl-6-[2-hydroxy-3-(2-hydroxyethylamino)propyl]phenol
CID 139768859
2,6-ditert-butylphenol;N-ethylethanamine
CID 71675640
tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate
CID 107248591
2-chloro-6-[(2-hydroxypropylamino)methyl]phenol
CID 112553929
2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol
CID 140654415
2-methyl-6-[(5-methylhexan-2-ylamino)methyl]phenol
CID 112553862
tert-butyl N-[1-[(3-ethoxy-2-hydroxyphenyl)methylamino]propan-2-yl]carbamate
CID 107247986
2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol
CID 115951015

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol?
The IUPAC name of 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol (CID 123908661) is 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol.
What is the SMILES notation for 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol?
The canonical SMILES for 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol is CC(CNCc1cccc(C(C)(C)C)c1O)NCc1cccc(C(C)(C)C)c1O.
What is the InChIKey of 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol?
The InChIKey is HIEQXWZXGXOZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-17(27-16-19-11-9-13-21(23(19)29)25(5,6)7)14-26-15-18-10-8-12-20(22(18)28)24(2,3)4/h8-13,17,26-29H,14-16H2,1-7H3.
What are the key properties of 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol?
2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol has a molecular weight of 398.59 g/mol, XLogP of 4.96, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol is sourced from PubChem (CID 123908661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).