2,6-ditert-butyl-6-(ethylaminomethyl)cyclohexa-2,4-dien-1-ol

C17H31NO — CID 67707688

IUPAC2,6-ditert-butyl-6-(ethylaminomethyl)cyclohexa-2,4-dien-1-ol
SMILESCCNCC1(C(C)(C)C)C=CC=C(C(C)(C)C)C1O
InChIInChI=1S/C17H31NO/c1-8-18-12-17(16(5,6)7)11-9-10-13(14(17)19)15(2,3)4/h9-11,14,18-19H,8,12H2,1-7H3
InChIKeyXPBXXJKSYIULTM-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.53
Rot. Bonds3

About 2,6-ditert-butyl-6-(ethylaminomethyl)cyclohexa-2,4-dien-1-ol

2,6-ditert-butyl-6-(ethylaminomethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 67707688) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 2,6-ditert-butyl-6-(ethylaminomethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2,6-ditert-butyl-6-(ethylaminomethyl)cyclohexa-2,4-dien-1-ol
PubChem CID67707688
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name2,6-ditert-butyl-6-(ethylaminomethyl)cyclohexa-2,4-dien-1-ol
SMILESCCNCC1(C(C)(C)C)C=CC=C(C(C)(C)C)C1O
InChIInChI=1S/C17H31NO/c1-8-18-12-17(16(5,6)7)11-9-10-13(14(17)19)15(2,3)4/h9-11,14,18-19H,8,12H2,1-7H3
InChIKeyXPBXXJKSYIULTM-UHFFFAOYSA-N
XLogP3.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-6-(ethylaminomethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 2,6-ditert-butyl-6-(ethylaminomethyl)cyclohexa-2,4-dien-1-ol (CID 67707688) is 2,6-ditert-butyl-6-(ethylaminomethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 2,6-ditert-butyl-6-(ethylaminomethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 2,6-ditert-butyl-6-(ethylaminomethyl)cyclohexa-2,4-dien-1-ol is CCNCC1(C(C)(C)C)C=CC=C(C(C)(C)C)C1O.
What is the InChIKey of 2,6-ditert-butyl-6-(ethylaminomethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is XPBXXJKSYIULTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-8-18-12-17(16(5,6)7)11-9-10-13(14(17)19)15(2,3)4/h9-11,14,18-19H,8,12H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-6-(ethylaminomethyl)cyclohexa-2,4-dien-1-ol?
2,6-ditert-butyl-6-(ethylaminomethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 265.44 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-6-(ethylaminomethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 67707688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).