2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol

C21H29NO — CID 140654415

IUPAC2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol
SMILESCC(C)c1ccccc1N(C)Cc1cccc(C(C)(C)C)c1O
InChIInChI=1S/C21H29NO/c1-15(2)17-11-7-8-13-19(17)22(6)14-16-10-9-12-18(20(16)23)21(3,4)5/h7-13,15,23H,14H2,1-6H3
InChIKeyZDUXKRALSDLSRY-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.45
Rot. Bonds4

About 2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol

2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol (PubChem CID 140654415) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol
PubChem CID140654415
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol
SMILESCC(C)c1ccccc1N(C)Cc1cccc(C(C)(C)C)c1O
InChIInChI=1S/C21H29NO/c1-15(2)17-11-7-8-13-19(17)22(6)14-16-10-9-12-18(20(16)23)21(3,4)5/h7-13,15,23H,14H2,1-6H3
InChIKeyZDUXKRALSDLSRY-UHFFFAOYSA-N
XLogP5.45
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-[(N,2,6-trimethylanilino)methyl]phenol
CID 140654230
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-[[1,2,3,5,6,7-hexahydro-s-indacen-4-yl(methyl)amino]methyl]phenol
CID 140795252
2-(N-methyl-2-propan-2-ylanilino)ethanol
CID 22718340
2-tert-butyl-6-[[ethyl(2-hydroxyethyl)amino]methyl]phenol
CID 21199770
6-tert-butyl-N-methyl-N-(2-propan-2-ylphenyl)dibenzofuran-4-amine
CID 134527978
2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxyphenyl)methylamino]propylamino]methyl]phenol
CID 123908661
1-(2,2-dimethylpropyl)-2-propan-2-ylbenzene;ethane
CID 142343598
2-tert-butyl-6-[[cycloheptyl(methyl)amino]methyl]phenol;dichlorozirconium
CID 123752097
2-tert-butyl-6-[1-(2-methylphenyl)ethyl]phenol
CID 22216123
2-[(1S)-1-aminoethyl]-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 63369359

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol?
The IUPAC name of 2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol (CID 140654415) is 2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol.
What is the SMILES notation for 2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol?
The canonical SMILES for 2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol is CC(C)c1ccccc1N(C)Cc1cccc(C(C)(C)C)c1O.
What is the InChIKey of 2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol?
The InChIKey is ZDUXKRALSDLSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-15(2)17-11-7-8-13-19(17)22(6)14-16-10-9-12-18(20(16)23)21(3,4)5/h7-13,15,23H,14H2,1-6H3.
What are the key properties of 2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol?
2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol has a molecular weight of 311.47 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(N-methyl-2-propan-2-ylanilino)methyl]phenol is sourced from PubChem (CID 140654415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).