3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one

C14H19NO2 — CID 117338436

IUPAC3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one
SMILESNCCC(=O)c1cccc(C2CCOCC2)c1
InChIInChI=1S/C14H19NO2/c15-7-4-14(16)13-3-1-2-12(10-13)11-5-8-17-9-6-11/h1-3,10-11H,4-9,15H2
InChIKeyPJJLLJWPBXYZFC-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.11
Rot. Bonds4

About 3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one

3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one (PubChem CID 117338436) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one
PubChem CID117338436
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one
SMILESNCCC(=O)c1cccc(C2CCOCC2)c1
InChIInChI=1S/C14H19NO2/c15-7-4-14(16)13-3-1-2-12(10-13)11-5-8-17-9-6-11/h1-3,10-11H,4-9,15H2
InChIKeyPJJLLJWPBXYZFC-UHFFFAOYSA-N
XLogP2.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(3S)-oxolan-3-yl]benzoic acid
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2-amino-1-[3-(4,4-dimethylcyclohexyl)phenyl]ethanone
CID 117365945
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3-[3-(oxan-4-yl)phenyl]sulfanylpropanoic acid
CID 91261408
propyl 4-(3-cyclopropylphenyl)-4-oxobutanoate
CID 79979795
2-oxo-2-[3-(oxolan-3-yl)phenyl]acetic acid
CID 117313843
1-[3-(oxan-4-yl)phenyl]cyclobutane-1-carboxylic acid
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(3-cyclobutylphenyl)-(4-ethoxyoxan-4-yl)methanone
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3-amino-1-[3-(cyclopentylsulfanylamino)phenyl]propan-1-one
CID 143981717

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one (CID 117338436) is 3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one is NCCC(=O)c1cccc(C2CCOCC2)c1.
What is the InChIKey of 3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one?
The InChIKey is PJJLLJWPBXYZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c15-7-4-14(16)13-3-1-2-12(10-13)11-5-8-17-9-6-11/h1-3,10-11H,4-9,15H2.
What are the key properties of 3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one?
3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one has a molecular weight of 233.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(oxan-4-yl)phenyl]propan-1-one is sourced from PubChem (CID 117338436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).