2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride

C34H58ClN2O2- — CID 160526279

IUPAC2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride
SMILESCCNCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Cl-]
InChIInChI=1S/2C17H29NO.ClH/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6;1-8-18-11-12-9-13(16(2,3)4)15(19)14(10-12)17(5,6)7;/h9-10,19H,11H2,1-8H3;9-10,18-19H,8,11H2,1-7H3;1H/p-1
InChIKeyNUHQMGLYXSZTHT-UHFFFAOYSA-M
MW562.30 g/mol
LogP5.15
Rot. Bonds5

About 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride

2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride (PubChem CID 160526279) has the molecular formula C34H58ClN2O2- and a molecular weight of 562.30 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride
PubChem CID160526279
Molecular FormulaC34H58ClN2O2-
Molecular Weight562.30 g/mol
Exact Mass561.42
IUPAC Name2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride
SMILESCCNCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Cl-]
InChIInChI=1S/2C17H29NO.ClH/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6;1-8-18-11-12-9-13(16(2,3)4)15(19)14(10-12)17(5,6)7;/h9-10,19H,11H2,1-8H3;9-10,18-19H,8,11H2,1-7H3;1H/p-1
InChIKeyNUHQMGLYXSZTHT-UHFFFAOYSA-M
XLogP5.15
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.30
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol
CID 115406049
4-[2-[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]-2-methylpropyl]-2,6-ditert-butylphenol
CID 174550214
2,6-ditert-butyl-4-[(4-ethylanilino)methyl]phenol
CID 71376111
4-(ethylaminomethyl)-2,6-difluorophenol
CID 79832688
2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol
CID 3294488
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-ditert-butylphenol;hydroxy(oxo)phosphanium
CID 173332803
2,6-ditert-butylphenol;N-ethylethanamine
CID 71675640
1-(3,5-ditert-butyl-4-nitrosophenyl)-N,N-dimethylmethanamine
CID 134600168
4-butyl-2,6-ditert-butylphenol
CID 158079570
2,6-ditert-butyl-4-propylphenol;methyl formate
CID 145003703
6-tert-butyl-4-[(dimethylamino)methyl]-2,3-dimethylphenol
CID 22101590
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
CID 21163605

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride?
The IUPAC name of 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride (CID 160526279) is 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride.
What is the SMILES notation for 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride?
The canonical SMILES for 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride is CCNCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Cl-].
What is the InChIKey of 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride?
The InChIKey is NUHQMGLYXSZTHT-UHFFFAOYSA-M. The full InChI is InChI=1S/2C17H29NO.ClH/c1-16(2,3)13-9-12(11-18(7)8)10-14(15(13)19)17(4,5)6;1-8-18-11-12-9-13(16(2,3)4)15(19)14(10-12)17(5,6)7;/h9-10,19H,11H2,1-8H3;9-10,18-19H,8,11H2,1-7H3;1H/p-1.
What are the key properties of 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride?
2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride has a molecular weight of 562.30 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride is sourced from PubChem (CID 160526279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).