4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol

C33H56N4O2 — CID 138465302

IUPAC4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol
SMILESCCNCc1cc(C(C)(C)C)cc(CNCC(C)(C)CNCc2cc(C(C)(C)C)cc(CNCC)c2O)c1O
InChIInChI=1S/C33H56N4O2/c1-11-34-17-23-13-27(31(3,4)5)15-25(29(23)38)19-36-21-33(9,10)22-37-20-26-16-28(32(6,7)8)14-24(30(26)39)18-35-12-2/h13-16,34-39H,11-12,17-22H2,1-10H3
InChIKeyMVXODFXQKAODLH-UHFFFAOYSA-N
MW540.84 g/mol
LogP5.82
Rot. Bonds14

About 4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol

4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol (PubChem CID 138465302) has the molecular formula C33H56N4O2 and a molecular weight of 540.84 g/mol. Its IUPAC name is 4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol
PubChem CID138465302
Molecular FormulaC33H56N4O2
Molecular Weight540.84 g/mol
Exact Mass540.44
IUPAC Name4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol
SMILESCCNCc1cc(C(C)(C)C)cc(CNCC(C)(C)CNCc2cc(C(C)(C)C)cc(CNCC)c2O)c1O
InChIInChI=1S/C33H56N4O2/c1-11-34-17-23-13-27(31(3,4)5)15-25(29(23)38)19-36-21-33(9,10)22-37-20-26-16-28(32(6,7)8)14-24(30(26)39)18-35-12-2/h13-16,34-39H,11-12,17-22H2,1-10H3
InChIKeyMVXODFXQKAODLH-UHFFFAOYSA-N
XLogP5.82
TPSA88.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.84
LogP ≤ 55.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride
CID 131884560
4-[[5-tert-butyl-3-[[[3-[[5-tert-butyl-3-(3-carboxypropyliminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-2-hydroxyphenyl]methylideneamino]butanoic acid
CID 142541293
4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol
CID 118072282
N-[(4-tert-butyl-2-methylphenyl)methyl]ethanamine
CID 82470206
2-(ethylaminomethyl)-4,6-diiodophenol
CID 130693520
4-tert-butyl-2-[(hydroxyamino)methyl]-6-methylphenol;hydrochloride
CID 20553836
2-[(benzylamino)methyl]-4,6-ditert-butylphenol
CID 135018997
4-chloro-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-6-methoxyphenol
CID 104646031
5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol
CID 117323974
4-chloro-2-[(2,2-dimethylbutylamino)methyl]phenol
CID 103460689
4-bromo-2-(ethylaminomethyl)-6-methylphenol
CID 112553820
4-tert-butyl-2,6-bis[[2-(dimethylamino)ethyl-methylamino]methyl]phenol
CID 177498883

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol?
The IUPAC name of 4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol (CID 138465302) is 4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol.
What is the SMILES notation for 4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol?
The canonical SMILES for 4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol is CCNCc1cc(C(C)(C)C)cc(CNCC(C)(C)CNCc2cc(C(C)(C)C)cc(CNCC)c2O)c1O.
What is the InChIKey of 4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol?
The InChIKey is MVXODFXQKAODLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N4O2/c1-11-34-17-23-13-27(31(3,4)5)15-25(29(23)38)19-36-21-33(9,10)22-37-20-26-16-28(32(6,7)8)14-24(30(26)39)18-35-12-2/h13-16,34-39H,11-12,17-22H2,1-10H3.
What are the key properties of 4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol?
4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol has a molecular weight of 540.84 g/mol, XLogP of 5.82, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[[3-[[5-tert-butyl-3-(ethylaminomethyl)-2-hydroxyphenyl]methylamino]-2,2-dimethylpropyl]amino]methyl]-6-(ethylaminomethyl)phenol is sourced from PubChem (CID 138465302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).