1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one

C18H29NO — CID 82100653

IUPAC1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one
SMILESCC(C)CCNC(C)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO/c1-13(2)11-12-19-14(3)17(20)15-7-9-16(10-8-15)18(4,5)6/h7-10,13-14,19H,11-12H2,1-6H3
InChIKeyIRYXQQWSCBTZAF-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.19
Rot. Bonds6

About 1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one

1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one (PubChem CID 82100653) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one
PubChem CID82100653
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one
SMILESCC(C)CCNC(C)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO/c1-13(2)11-12-19-14(3)17(20)15-7-9-16(10-8-15)18(4,5)6/h7-10,13-14,19H,11-12H2,1-6H3
InChIKeyIRYXQQWSCBTZAF-UHFFFAOYSA-N
XLogP4.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-2-(propylamino)propan-1-one
CID 82100622
1-(4-chlorophenyl)-2-(3-methylbutylamino)propan-1-one
CID 82100428
1-(4-tert-butylphenyl)-2-(methylamino)propan-1-one
CID 82100647
2-(benzylamino)-1-(4-tert-butylphenyl)propan-1-one
CID 82100631
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl]carbamic acid
CID 141043389
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylbutylamino)propan-1-one
CID 82100615
1-(4-tert-butylphenyl)-2-methylpentan-1-one
CID 43160032
2-(3-chlorobutylamino)-1-phenylpropan-1-one
CID 141202272
1-(4-tert-butylphenyl)-2-methylbutan-1-one
CID 13467807
2-bromo-1-(4-tert-butylphenyl)propan-1-one
CID 43144127
4-tert-butyl-N-(3-methylbutyl)benzenesulfonamide
CID 838084
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CID 82258040

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one (CID 82100653) is 1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one is CC(C)CCNC(C)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one?
The InChIKey is IRYXQQWSCBTZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-13(2)11-12-19-14(3)17(20)15-7-9-16(10-8-15)18(4,5)6/h7-10,13-14,19H,11-12H2,1-6H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one?
1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one has a molecular weight of 275.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(3-methylbutylamino)propan-1-one is sourced from PubChem (CID 82100653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).