1-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexa-1,5-dien-1-yl]ethanone

C14H23NO2 — CID 142069628

IUPAC1-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexa-1,5-dien-1-yl]ethanone
SMILESCCN(CCO)CC1=CC(C(C)=O)=CCC1C
InChIInChI=1S/C14H23NO2/c1-4-15(7-8-16)10-14-9-13(12(3)17)6-5-11(14)2/h6,9,11,16H,4-5,7-8,10H2,1-3H3
InChIKeyBDKVYYDFFHFYIS-UHFFFAOYSA-N
MW237.34 g/mol
LogP1.78
Rot. Bonds6

About 1-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexa-1,5-dien-1-yl]ethanone

1-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexa-1,5-dien-1-yl]ethanone (PubChem CID 142069628) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 1-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexa-1,5-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexa-1,5-dien-1-yl]ethanone
PubChem CID142069628
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name1-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexa-1,5-dien-1-yl]ethanone
SMILESCCN(CCO)CC1=CC(C(C)=O)=CCC1C
InChIInChI=1S/C14H23NO2/c1-4-15(7-8-16)10-14-9-13(12(3)17)6-5-11(14)2/h6,9,11,16H,4-5,7-8,10H2,1-3H3
InChIKeyBDKVYYDFFHFYIS-UHFFFAOYSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexa-1,5-dien-1-yl]ethanone?
The IUPAC name of 1-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexa-1,5-dien-1-yl]ethanone (CID 142069628) is 1-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexa-1,5-dien-1-yl]ethanone.
What is the SMILES notation for 1-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexa-1,5-dien-1-yl]ethanone?
The canonical SMILES for 1-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexa-1,5-dien-1-yl]ethanone is CCN(CCO)CC1=CC(C(C)=O)=CCC1C.
What is the InChIKey of 1-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexa-1,5-dien-1-yl]ethanone?
The InChIKey is BDKVYYDFFHFYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-4-15(7-8-16)10-14-9-13(12(3)17)6-5-11(14)2/h6,9,11,16H,4-5,7-8,10H2,1-3H3.
What are the key properties of 1-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexa-1,5-dien-1-yl]ethanone?
1-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexa-1,5-dien-1-yl]ethanone has a molecular weight of 237.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[ethyl(2-hydroxyethyl)amino]methyl]-4-methylcyclohexa-1,5-dien-1-yl]ethanone is sourced from PubChem (CID 142069628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).