1-(5-tert-butyl-2-methylphenyl)-2-(ethylamino)butan-1-one

C17H27NO — CID 112512759

IUPAC1-(5-tert-butyl-2-methylphenyl)-2-(ethylamino)butan-1-one
SMILESCCNC(CC)C(=O)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C17H27NO/c1-7-15(18-8-2)16(19)14-11-13(17(4,5)6)10-9-12(14)3/h9-11,15,18H,7-8H2,1-6H3
InChIKeyIXZWJRMYIXJSAL-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.86
Rot. Bonds5

About 1-(5-tert-butyl-2-methylphenyl)-2-(ethylamino)butan-1-one

1-(5-tert-butyl-2-methylphenyl)-2-(ethylamino)butan-1-one (PubChem CID 112512759) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methylphenyl)-2-(ethylamino)butan-1-one.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methylphenyl)-2-(ethylamino)butan-1-one
PubChem CID112512759
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-(5-tert-butyl-2-methylphenyl)-2-(ethylamino)butan-1-one
SMILESCCNC(CC)C(=O)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C17H27NO/c1-7-15(18-8-2)16(19)14-11-13(17(4,5)6)10-9-12(14)3/h9-11,15,18H,7-8H2,1-6H3
InChIKeyIXZWJRMYIXJSAL-UHFFFAOYSA-N
XLogP3.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methylphenyl)-2-(ethylamino)butan-1-one?
The IUPAC name of 1-(5-tert-butyl-2-methylphenyl)-2-(ethylamino)butan-1-one (CID 112512759) is 1-(5-tert-butyl-2-methylphenyl)-2-(ethylamino)butan-1-one.
What is the SMILES notation for 1-(5-tert-butyl-2-methylphenyl)-2-(ethylamino)butan-1-one?
The canonical SMILES for 1-(5-tert-butyl-2-methylphenyl)-2-(ethylamino)butan-1-one is CCNC(CC)C(=O)c1cc(C(C)(C)C)ccc1C.
What is the InChIKey of 1-(5-tert-butyl-2-methylphenyl)-2-(ethylamino)butan-1-one?
The InChIKey is IXZWJRMYIXJSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-7-15(18-8-2)16(19)14-11-13(17(4,5)6)10-9-12(14)3/h9-11,15,18H,7-8H2,1-6H3.
What are the key properties of 1-(5-tert-butyl-2-methylphenyl)-2-(ethylamino)butan-1-one?
1-(5-tert-butyl-2-methylphenyl)-2-(ethylamino)butan-1-one has a molecular weight of 261.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methylphenyl)-2-(ethylamino)butan-1-one is sourced from PubChem (CID 112512759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).