4-[cyclohepta-1,3,5-trien-1-ylmethyl(ethyl)amino]butan-2-one

C14H21NO — CID 123539710

IUPAC4-[cyclohepta-1,3,5-trien-1-ylmethyl(ethyl)amino]butan-2-one
SMILESCCN(CCC(C)=O)CC1=CC=CC=CC1
InChIInChI=1S/C14H21NO/c1-3-15(11-10-13(2)16)12-14-8-6-4-5-7-9-14/h4-8H,3,9-12H2,1-2H3
InChIKeyGTIYTRITCSXGSZ-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.73
Rot. Bonds6

About 4-[cyclohepta-1,3,5-trien-1-ylmethyl(ethyl)amino]butan-2-one

4-[cyclohepta-1,3,5-trien-1-ylmethyl(ethyl)amino]butan-2-one (PubChem CID 123539710) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-[cyclohepta-1,3,5-trien-1-ylmethyl(ethyl)amino]butan-2-one.

Molecular Properties

Compound Name4-[cyclohepta-1,3,5-trien-1-ylmethyl(ethyl)amino]butan-2-one
PubChem CID123539710
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name4-[cyclohepta-1,3,5-trien-1-ylmethyl(ethyl)amino]butan-2-one
SMILESCCN(CCC(C)=O)CC1=CC=CC=CC1
InChIInChI=1S/C14H21NO/c1-3-15(11-10-13(2)16)12-14-8-6-4-5-7-9-14/h4-8H,3,9-12H2,1-2H3
InChIKeyGTIYTRITCSXGSZ-UHFFFAOYSA-N
XLogP2.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclohepta-1,3,5-trien-1-ylmethyl(ethyl)amino]butan-2-one?
The IUPAC name of 4-[cyclohepta-1,3,5-trien-1-ylmethyl(ethyl)amino]butan-2-one (CID 123539710) is 4-[cyclohepta-1,3,5-trien-1-ylmethyl(ethyl)amino]butan-2-one.
What is the SMILES notation for 4-[cyclohepta-1,3,5-trien-1-ylmethyl(ethyl)amino]butan-2-one?
The canonical SMILES for 4-[cyclohepta-1,3,5-trien-1-ylmethyl(ethyl)amino]butan-2-one is CCN(CCC(C)=O)CC1=CC=CC=CC1.
What is the InChIKey of 4-[cyclohepta-1,3,5-trien-1-ylmethyl(ethyl)amino]butan-2-one?
The InChIKey is GTIYTRITCSXGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-3-15(11-10-13(2)16)12-14-8-6-4-5-7-9-14/h4-8H,3,9-12H2,1-2H3.
What are the key properties of 4-[cyclohepta-1,3,5-trien-1-ylmethyl(ethyl)amino]butan-2-one?
4-[cyclohepta-1,3,5-trien-1-ylmethyl(ethyl)amino]butan-2-one has a molecular weight of 219.33 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohepta-1,3,5-trien-1-ylmethyl(ethyl)amino]butan-2-one is sourced from PubChem (CID 123539710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).