1-[4-[tert-butyl(methyl)amino]phenyl]-4-methylpentan-2-one

C17H27NO — CID 159052231

IUPAC1-[4-[tert-butyl(methyl)amino]phenyl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cc1ccc(N(C)C(C)(C)C)cc1
InChIInChI=1S/C17H27NO/c1-13(2)11-16(19)12-14-7-9-15(10-8-14)18(6)17(3,4)5/h7-10,13H,11-12H2,1-6H3
InChIKeySFJKXMFDRIOGED-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.08
Rot. Bonds5

About 1-[4-[tert-butyl(methyl)amino]phenyl]-4-methylpentan-2-one

1-[4-[tert-butyl(methyl)amino]phenyl]-4-methylpentan-2-one (PubChem CID 159052231) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-[4-[tert-butyl(methyl)amino]phenyl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[4-[tert-butyl(methyl)amino]phenyl]-4-methylpentan-2-one
PubChem CID159052231
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-[4-[tert-butyl(methyl)amino]phenyl]-4-methylpentan-2-one
SMILESCC(C)CC(=O)Cc1ccc(N(C)C(C)(C)C)cc1
InChIInChI=1S/C17H27NO/c1-13(2)11-16(19)12-14-7-9-15(10-8-14)18(6)17(3,4)5/h7-10,13H,11-12H2,1-6H3
InChIKeySFJKXMFDRIOGED-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[tert-butyl(methyl)amino]phenyl]-4-methylpentan-2-one?
The IUPAC name of 1-[4-[tert-butyl(methyl)amino]phenyl]-4-methylpentan-2-one (CID 159052231) is 1-[4-[tert-butyl(methyl)amino]phenyl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[4-[tert-butyl(methyl)amino]phenyl]-4-methylpentan-2-one?
The canonical SMILES for 1-[4-[tert-butyl(methyl)amino]phenyl]-4-methylpentan-2-one is CC(C)CC(=O)Cc1ccc(N(C)C(C)(C)C)cc1.
What is the InChIKey of 1-[4-[tert-butyl(methyl)amino]phenyl]-4-methylpentan-2-one?
The InChIKey is SFJKXMFDRIOGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-13(2)11-16(19)12-14-7-9-15(10-8-14)18(6)17(3,4)5/h7-10,13H,11-12H2,1-6H3.
What are the key properties of 1-[4-[tert-butyl(methyl)amino]phenyl]-4-methylpentan-2-one?
1-[4-[tert-butyl(methyl)amino]phenyl]-4-methylpentan-2-one has a molecular weight of 261.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(methyl)amino]phenyl]-4-methylpentan-2-one is sourced from PubChem (CID 159052231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).