3-(diethylaminomethyl)chromen-2-one

C14H17NO2 — CID 23616352

IUPAC3-(diethylaminomethyl)chromen-2-one
SMILESCCN(CC)Cc1cc2ccccc2oc1=O
InChIInChI=1S/C14H17NO2/c1-3-15(4-2)10-12-9-11-7-5-6-8-13(11)17-14(12)16/h5-9H,3-4,10H2,1-2H3
InChIKeyKKXXRCHJAMRLMU-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.63
Rot. Bonds4

About 3-(diethylaminomethyl)chromen-2-one

3-(diethylaminomethyl)chromen-2-one (PubChem CID 23616352) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-(diethylaminomethyl)chromen-2-one.

Molecular Properties

Compound Name3-(diethylaminomethyl)chromen-2-one
PubChem CID23616352
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name3-(diethylaminomethyl)chromen-2-one
SMILESCCN(CC)Cc1cc2ccccc2oc1=O
InChIInChI=1S/C14H17NO2/c1-3-15(4-2)10-12-9-11-7-5-6-8-13(11)17-14(12)16/h5-9H,3-4,10H2,1-2H3
InChIKeyKKXXRCHJAMRLMU-UHFFFAOYSA-N
XLogP2.63
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylaminomethyl)chromen-2-one?
The IUPAC name of 3-(diethylaminomethyl)chromen-2-one (CID 23616352) is 3-(diethylaminomethyl)chromen-2-one.
What is the SMILES notation for 3-(diethylaminomethyl)chromen-2-one?
The canonical SMILES for 3-(diethylaminomethyl)chromen-2-one is CCN(CC)Cc1cc2ccccc2oc1=O.
What is the InChIKey of 3-(diethylaminomethyl)chromen-2-one?
The InChIKey is KKXXRCHJAMRLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-15(4-2)10-12-9-11-7-5-6-8-13(11)17-14(12)16/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 3-(diethylaminomethyl)chromen-2-one?
3-(diethylaminomethyl)chromen-2-one has a molecular weight of 231.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminomethyl)chromen-2-one is sourced from PubChem (CID 23616352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).