3-(4-aminophenyl)-1-(3,4-dihydro-2H-pyran-6-yl)butan-1-one

C15H19NO2 — CID 102648498

IUPAC3-(4-aminophenyl)-1-(3,4-dihydro-2H-pyran-6-yl)butan-1-one
SMILESCC(CC(=O)C1=CCCCO1)c1ccc(N)cc1
InChIInChI=1S/C15H19NO2/c1-11(12-5-7-13(16)8-6-12)10-14(17)15-4-2-3-9-18-15/h4-8,11H,2-3,9-10,16H2,1H3
InChIKeyUJFXVKSRWISDFF-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.03
Rot. Bonds4

About 3-(4-aminophenyl)-1-(3,4-dihydro-2H-pyran-6-yl)butan-1-one

3-(4-aminophenyl)-1-(3,4-dihydro-2H-pyran-6-yl)butan-1-one (PubChem CID 102648498) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(3,4-dihydro-2H-pyran-6-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(3,4-dihydro-2H-pyran-6-yl)butan-1-one
PubChem CID102648498
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-(4-aminophenyl)-1-(3,4-dihydro-2H-pyran-6-yl)butan-1-one
SMILESCC(CC(=O)C1=CCCCO1)c1ccc(N)cc1
InChIInChI=1S/C15H19NO2/c1-11(12-5-7-13(16)8-6-12)10-14(17)15-4-2-3-9-18-15/h4-8,11H,2-3,9-10,16H2,1H3
InChIKeyUJFXVKSRWISDFF-UHFFFAOYSA-N
XLogP3.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(3,4-dihydro-2H-pyran-6-yl)-3-methylbutan-1-one
CID 102648441
(4-aminophenyl)-(3,4-dihydro-2H-pyran-6-yl)methanone
CID 102648271
3-(4-aminophenyl)-1-(4-methylphenyl)butan-1-one
CID 116612692
3-(4-aminophenyl)-1-cyclopentylbutan-1-one
CID 116612653
3-(4-aminophenyl)-1-(2,4-dimethylphenyl)butan-1-one
CID 116612673
3-(4-aminophenyl)-N-(1-cyclohexylethyl)butanamide
CID 104502552
3-(4-aminophenyl)-N-morpholin-4-ylbutanamide
CID 104502944
3-(4-aminophenyl)-N-[(1R)-1-cyclohexylethyl]butanamide
CID 104502868
2-(1-aminocyclobutyl)-1-(3,4-dihydro-2H-pyran-6-yl)ethanone
CID 102648423
3-(4-aminophenyl)-1-(2,3-difluoro-4-methylphenyl)butan-1-one
CID 107515017
methyl 2-[3-(4-aminophenyl)butanoyl-methylamino]acetate
CID 104502315
thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate
CID 104503252

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(3,4-dihydro-2H-pyran-6-yl)butan-1-one?
The IUPAC name of 3-(4-aminophenyl)-1-(3,4-dihydro-2H-pyran-6-yl)butan-1-one (CID 102648498) is 3-(4-aminophenyl)-1-(3,4-dihydro-2H-pyran-6-yl)butan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-(3,4-dihydro-2H-pyran-6-yl)butan-1-one?
The canonical SMILES for 3-(4-aminophenyl)-1-(3,4-dihydro-2H-pyran-6-yl)butan-1-one is CC(CC(=O)C1=CCCCO1)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-(3,4-dihydro-2H-pyran-6-yl)butan-1-one?
The InChIKey is UJFXVKSRWISDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-11(12-5-7-13(16)8-6-12)10-14(17)15-4-2-3-9-18-15/h4-8,11H,2-3,9-10,16H2,1H3.
What are the key properties of 3-(4-aminophenyl)-1-(3,4-dihydro-2H-pyran-6-yl)butan-1-one?
3-(4-aminophenyl)-1-(3,4-dihydro-2H-pyran-6-yl)butan-1-one has a molecular weight of 245.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-(3,4-dihydro-2H-pyran-6-yl)butan-1-one is sourced from PubChem (CID 102648498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).