1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one

C16H25NO2 — CID 106257829

IUPAC1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(NCC(CC)(CC)CO)cc1
InChIInChI=1S/C16H25NO2/c1-4-15(19)13-7-9-14(10-8-13)17-11-16(5-2,6-3)12-18/h7-10,17-18H,4-6,11-12H2,1-3H3
InChIKeyBOCNCJLWTRKOCV-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.49
Rot. Bonds8

About 1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one

1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one (PubChem CID 106257829) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one
PubChem CID106257829
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(NCC(CC)(CC)CO)cc1
InChIInChI=1S/C16H25NO2/c1-4-15(19)13-7-9-14(10-8-13)17-11-16(5-2,6-3)12-18/h7-10,17-18H,4-6,11-12H2,1-3H3
InChIKeyBOCNCJLWTRKOCV-UHFFFAOYSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-acetamido-N-(3-methoxypropyl)benzamide
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4-(acetylamino)-N-(3-isopropoxypropyl)benzamide
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(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-N,4,6-trimethyl-7-oxohepta-2,4-dienamide
CID 25118974
p-Diethylaminoacetophenone
CID 138529
(4-Acetylanilino)acetic acid
CID 590691
1-[4-(Methylamino)phenyl]ethan-1-one
CID 11607936
(4-(Methylamino)phenyl)(phenyl)methanone
CID 19064224
4,4'-Bis[(2-hydroxyethyl)methylamino]benzophenone
CID 2818089

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one?
The IUPAC name of 1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one (CID 106257829) is 1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one is CCC(=O)c1ccc(NCC(CC)(CC)CO)cc1.
What is the InChIKey of 1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one?
The InChIKey is BOCNCJLWTRKOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-15(19)13-7-9-14(10-8-13)17-11-16(5-2,6-3)12-18/h7-10,17-18H,4-6,11-12H2,1-3H3.
What are the key properties of 1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one?
1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one has a molecular weight of 263.38 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]phenyl]propan-1-one is sourced from PubChem (CID 106257829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).