2,4-ditert-butyl-5-(methylamino)cyclohexa-2,4-dien-1-ol

C15H27NO — CID 143497913

IUPAC2,4-ditert-butyl-5-(methylamino)cyclohexa-2,4-dien-1-ol
SMILESCNC1=C(C(C)(C)C)C=C(C(C)(C)C)C(O)C1
InChIInChI=1S/C15H27NO/c1-14(2,3)10-8-11(15(4,5)6)13(17)9-12(10)16-7/h8,13,16-17H,9H2,1-7H3
InChIKeyGTGKVNRJYSUXOE-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.24
Rot. Bonds1

About 2,4-ditert-butyl-5-(methylamino)cyclohexa-2,4-dien-1-ol

2,4-ditert-butyl-5-(methylamino)cyclohexa-2,4-dien-1-ol (PubChem CID 143497913) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 2,4-ditert-butyl-5-(methylamino)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2,4-ditert-butyl-5-(methylamino)cyclohexa-2,4-dien-1-ol
PubChem CID143497913
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name2,4-ditert-butyl-5-(methylamino)cyclohexa-2,4-dien-1-ol
SMILESCNC1=C(C(C)(C)C)C=C(C(C)(C)C)C(O)C1
InChIInChI=1S/C15H27NO/c1-14(2,3)10-8-11(15(4,5)6)13(17)9-12(10)16-7/h8,13,16-17H,9H2,1-7H3
InChIKeyGTGKVNRJYSUXOE-UHFFFAOYSA-N
XLogP3.24
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-Ditert-butyl-6-(ethylaminomethyl)cyclohexa-2,4-dien-1-ol
CID 67707688
7-methyl-2,3,4,5,8,9-hexahydro-1H-1-benzazepin-5-ol
CID 154523199
(3S)-5-amino-2-tert-butylcyclohexa-1,5-diene-1,3-diol
CID 163568266
2-(4-ethyl-2,3-dihydro-1H-pyrrol-5-yl)cyclopent-2-en-1-ol
CID 167037852

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-5-(methylamino)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 2,4-ditert-butyl-5-(methylamino)cyclohexa-2,4-dien-1-ol (CID 143497913) is 2,4-ditert-butyl-5-(methylamino)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 2,4-ditert-butyl-5-(methylamino)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 2,4-ditert-butyl-5-(methylamino)cyclohexa-2,4-dien-1-ol is CNC1=C(C(C)(C)C)C=C(C(C)(C)C)C(O)C1.
What is the InChIKey of 2,4-ditert-butyl-5-(methylamino)cyclohexa-2,4-dien-1-ol?
The InChIKey is GTGKVNRJYSUXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-14(2,3)10-8-11(15(4,5)6)13(17)9-12(10)16-7/h8,13,16-17H,9H2,1-7H3.
What are the key properties of 2,4-ditert-butyl-5-(methylamino)cyclohexa-2,4-dien-1-ol?
2,4-ditert-butyl-5-(methylamino)cyclohexa-2,4-dien-1-ol has a molecular weight of 237.39 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-5-(methylamino)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 143497913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).