2,4-ditert-butyl-6-[[[(4S)-4,6-dimethylcyclohexa-1,5-dien-1-yl]amino]methyl]phenol

C23H35NO — CID 143795595

IUPAC2,4-ditert-butyl-6-[[[(4S)-4,6-dimethylcyclohexa-1,5-dien-1-yl]amino]methyl]phenol
SMILESCC1=C[C@@H](C)CC=C1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H35NO/c1-15-9-10-20(16(2)11-15)24-14-17-12-18(22(3,4)5)13-19(21(17)25)23(6,7)8/h10-13,15,24-25H,9,14H2,1-8H3/t15-/m0/s1
InChIKeyYFQJMPVWCITXKV-HNNXBMFYSA-N
MW341.54 g/mol
LogP5.95
Rot. Bonds3

About 2,4-ditert-butyl-6-[[[(4S)-4,6-dimethylcyclohexa-1,5-dien-1-yl]amino]methyl]phenol

2,4-ditert-butyl-6-[[[(4S)-4,6-dimethylcyclohexa-1,5-dien-1-yl]amino]methyl]phenol (PubChem CID 143795595) has the molecular formula C23H35NO and a molecular weight of 341.54 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[[(4S)-4,6-dimethylcyclohexa-1,5-dien-1-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[[(4S)-4,6-dimethylcyclohexa-1,5-dien-1-yl]amino]methyl]phenol
PubChem CID143795595
Molecular FormulaC23H35NO
Molecular Weight341.54 g/mol
Exact Mass341.27
IUPAC Name2,4-ditert-butyl-6-[[[(4S)-4,6-dimethylcyclohexa-1,5-dien-1-yl]amino]methyl]phenol
SMILESCC1=C[C@@H](C)CC=C1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H35NO/c1-15-9-10-20(16(2)11-15)24-14-17-12-18(22(3,4)5)13-19(21(17)25)23(6,7)8/h10-13,15,24-25H,9,14H2,1-8H3/t15-/m0/s1
InChIKeyYFQJMPVWCITXKV-HNNXBMFYSA-N
XLogP5.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol
CID 101388446
2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol;trichlorocobalt
CID 175919926
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850
2-[(benzylamino)methyl]-4,6-ditert-butylphenol
CID 135018997
2,4-ditert-butyl-6-[[[(1R,2R)-2-(dimethylamino)cyclohexyl]amino]methyl]phenol
CID 15474050
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenol;fluorophosphonous acid
CID 87776014
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-dimethylphenol
CID 139625941
2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol
CID 10811012
2,4-ditert-butyl-6-(cyclohexylsulfanylmethyl)phenol
CID 102028542
2,4-ditert-butyl-6-[(4-tert-butylphenyl)methyl]phenol
CID 11792333

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[[(4S)-4,6-dimethylcyclohexa-1,5-dien-1-yl]amino]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[[(4S)-4,6-dimethylcyclohexa-1,5-dien-1-yl]amino]methyl]phenol (CID 143795595) is 2,4-ditert-butyl-6-[[[(4S)-4,6-dimethylcyclohexa-1,5-dien-1-yl]amino]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[[(4S)-4,6-dimethylcyclohexa-1,5-dien-1-yl]amino]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[[(4S)-4,6-dimethylcyclohexa-1,5-dien-1-yl]amino]methyl]phenol is CC1=C[C@@H](C)CC=C1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,4-ditert-butyl-6-[[[(4S)-4,6-dimethylcyclohexa-1,5-dien-1-yl]amino]methyl]phenol?
The InChIKey is YFQJMPVWCITXKV-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H35NO/c1-15-9-10-20(16(2)11-15)24-14-17-12-18(22(3,4)5)13-19(21(17)25)23(6,7)8/h10-13,15,24-25H,9,14H2,1-8H3/t15-/m0/s1.
What are the key properties of 2,4-ditert-butyl-6-[[[(4S)-4,6-dimethylcyclohexa-1,5-dien-1-yl]amino]methyl]phenol?
2,4-ditert-butyl-6-[[[(4S)-4,6-dimethylcyclohexa-1,5-dien-1-yl]amino]methyl]phenol has a molecular weight of 341.54 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[[(4S)-4,6-dimethylcyclohexa-1,5-dien-1-yl]amino]methyl]phenol is sourced from PubChem (CID 143795595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).