1-[4-[(4-hydroxy-2,2-dimethylbutyl)amino]phenyl]propan-1-one

C15H23NO2 — CID 114150228

IUPAC1-[4-[(4-hydroxy-2,2-dimethylbutyl)amino]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(NCC(C)(C)CCO)cc1
InChIInChI=1S/C15H23NO2/c1-4-14(18)12-5-7-13(8-6-12)16-11-15(2,3)9-10-17/h5-8,16-17H,4,9-11H2,1-3H3
InChIKeyIRZUMFWYLLFOKE-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.10
Rot. Bonds7

About 1-[4-[(4-hydroxy-2,2-dimethylbutyl)amino]phenyl]propan-1-one

1-[4-[(4-hydroxy-2,2-dimethylbutyl)amino]phenyl]propan-1-one (PubChem CID 114150228) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-[4-[(4-hydroxy-2,2-dimethylbutyl)amino]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-hydroxy-2,2-dimethylbutyl)amino]phenyl]propan-1-one
PubChem CID114150228
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-[4-[(4-hydroxy-2,2-dimethylbutyl)amino]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(NCC(C)(C)CCO)cc1
InChIInChI=1S/C15H23NO2/c1-4-14(18)12-5-7-13(8-6-12)16-11-15(2,3)9-10-17/h5-8,16-17H,4,9-11H2,1-3H3
InChIKeyIRZUMFWYLLFOKE-UHFFFAOYSA-N
XLogP3.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one
CID 106257829
N-ethyl-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzenesulfonamide
CID 106144652
N-(4-hydroxy-2,2-dimethylbutyl)-3-propanoylbenzenesulfonamide
CID 103836509
3,3-dimethyl-2-oxo-N-(4-propanoylphenyl)butanamide
CID 51058470
1-[4-(3-methylbutylamino)phenyl]propan-1-one
CID 95443510
2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid
CID 114150322
(4-propanoylphenyl)carbamic acid
CID 122623771
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid
CID 106148767
4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol
CID 106140683
2-(4-propanoylanilino)-N-propan-2-ylacetamide
CID 114066654
propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81414678
4-N-(4-hydroxy-2,2-dimethylbutyl)benzene-1,4-dicarboxamide
CID 103772906

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-hydroxy-2,2-dimethylbutyl)amino]phenyl]propan-1-one?
The IUPAC name of 1-[4-[(4-hydroxy-2,2-dimethylbutyl)amino]phenyl]propan-1-one (CID 114150228) is 1-[4-[(4-hydroxy-2,2-dimethylbutyl)amino]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[(4-hydroxy-2,2-dimethylbutyl)amino]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[(4-hydroxy-2,2-dimethylbutyl)amino]phenyl]propan-1-one is CCC(=O)c1ccc(NCC(C)(C)CCO)cc1.
What is the InChIKey of 1-[4-[(4-hydroxy-2,2-dimethylbutyl)amino]phenyl]propan-1-one?
The InChIKey is IRZUMFWYLLFOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-14(18)12-5-7-13(8-6-12)16-11-15(2,3)9-10-17/h5-8,16-17H,4,9-11H2,1-3H3.
What are the key properties of 1-[4-[(4-hydroxy-2,2-dimethylbutyl)amino]phenyl]propan-1-one?
1-[4-[(4-hydroxy-2,2-dimethylbutyl)amino]phenyl]propan-1-one has a molecular weight of 249.35 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-hydroxy-2,2-dimethylbutyl)amino]phenyl]propan-1-one is sourced from PubChem (CID 114150228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).