4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one

C14H21NO3 — CID 115235884

IUPAC4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one
SMILESCOc1ccc(OC)c(CCNCCC(C)=O)c1
InChIInChI=1S/C14H21NO3/c1-11(16)6-8-15-9-7-12-10-13(17-2)4-5-14(12)18-3/h4-5,10,15H,6-9H2,1-3H3
InChIKeyALZCRMLQPULEAB-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.82
Rot. Bonds8

About 4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one

4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one (PubChem CID 115235884) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one.

Molecular Properties

Compound Name4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one
PubChem CID115235884
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one
SMILESCOc1ccc(OC)c(CCNCCC(C)=O)c1
InChIInChI=1S/C14H21NO3/c1-11(16)6-8-15-9-7-12-10-13(17-2)4-5-14(12)18-3/h4-5,10,15H,6-9H2,1-3H3
InChIKeyALZCRMLQPULEAB-UHFFFAOYSA-N
XLogP1.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2,5-dimethoxyphenyl)ethylamino]pentan-2-one
CID 115236656
4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]butan-2-one
CID 115235918
N-[2-(2,5-dimethoxyphenyl)ethyl]propan-1-amine
CID 39245762
4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-1-ol
CID 115217746
5-[2-(5-fluoro-2-methoxyphenyl)ethylamino]pentan-2-one
CID 115236659
N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-methylmethanediamine
CID 115227129
ethyl 2-[2-(2,5-dimethoxyphenyl)ethylamino]acetate
CID 115257468
4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one
CID 115235940
(Z)-6-(2,5-dimethoxyphenyl)-4-methylhex-3-en-2-one
CID 102021855
3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 43112090
N-(2-acetamidoethyl)-3-(2,5-dimethoxyphenyl)propanamide
CID 38004607
methyl 3-[2-(2-methoxy-5-methylphenyl)ethylamino]propanoate
CID 115232481

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one?
The IUPAC name of 4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one (CID 115235884) is 4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one.
What is the SMILES notation for 4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one?
The canonical SMILES for 4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one is COc1ccc(OC)c(CCNCCC(C)=O)c1.
What is the InChIKey of 4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one?
The InChIKey is ALZCRMLQPULEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11(16)6-8-15-9-7-12-10-13(17-2)4-5-14(12)18-3/h4-5,10,15H,6-9H2,1-3H3.
What are the key properties of 4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one?
4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one has a molecular weight of 251.33 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one is sourced from PubChem (CID 115235884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).