1-[3-(diethylaminomethyl)-4-(2-methylpropoxy)phenyl]ethanone

C17H27NO2 — CID 663258

IUPAC1-[3-(diethylaminomethyl)-4-(2-methylpropoxy)phenyl]ethanone
SMILESCCN(CC)Cc1cc(C(C)=O)ccc1OCC(C)C
InChIInChI=1S/C17H27NO2/c1-6-18(7-2)11-16-10-15(14(5)19)8-9-17(16)20-12-13(3)4/h8-10,13H,6-7,11-12H2,1-5H3
InChIKeyBPICPKNZFQHOTE-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.77
Rot. Bonds8

About 1-[3-(diethylaminomethyl)-4-(2-methylpropoxy)phenyl]ethanone

1-[3-(diethylaminomethyl)-4-(2-methylpropoxy)phenyl]ethanone (PubChem CID 663258) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[3-(diethylaminomethyl)-4-(2-methylpropoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(diethylaminomethyl)-4-(2-methylpropoxy)phenyl]ethanone
PubChem CID663258
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name1-[3-(diethylaminomethyl)-4-(2-methylpropoxy)phenyl]ethanone
SMILESCCN(CC)Cc1cc(C(C)=O)ccc1OCC(C)C
InChIInChI=1S/C17H27NO2/c1-6-18(7-2)11-16-10-15(14(5)19)8-9-17(16)20-12-13(3)4/h8-10,13H,6-7,11-12H2,1-5H3
InChIKeyBPICPKNZFQHOTE-UHFFFAOYSA-N
XLogP3.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylaminomethyl)-4-(2-methylpropoxy)phenyl]ethanone?
The IUPAC name of 1-[3-(diethylaminomethyl)-4-(2-methylpropoxy)phenyl]ethanone (CID 663258) is 1-[3-(diethylaminomethyl)-4-(2-methylpropoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-(diethylaminomethyl)-4-(2-methylpropoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-(diethylaminomethyl)-4-(2-methylpropoxy)phenyl]ethanone is CCN(CC)Cc1cc(C(C)=O)ccc1OCC(C)C.
What is the InChIKey of 1-[3-(diethylaminomethyl)-4-(2-methylpropoxy)phenyl]ethanone?
The InChIKey is BPICPKNZFQHOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-6-18(7-2)11-16-10-15(14(5)19)8-9-17(16)20-12-13(3)4/h8-10,13H,6-7,11-12H2,1-5H3.
What are the key properties of 1-[3-(diethylaminomethyl)-4-(2-methylpropoxy)phenyl]ethanone?
1-[3-(diethylaminomethyl)-4-(2-methylpropoxy)phenyl]ethanone has a molecular weight of 277.41 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylaminomethyl)-4-(2-methylpropoxy)phenyl]ethanone is sourced from PubChem (CID 663258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).