1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one

C15H23NO — CID 145022206

IUPAC1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one
SMILESCCC(=O)CCN(C)CCC1=CC=CCC=C1
InChIInChI=1S/C15H23NO/c1-3-15(17)11-13-16(2)12-10-14-8-6-4-5-7-9-14/h4,6-9H,3,5,10-13H2,1-2H3
InChIKeyDZDUHYOSRGDNHV-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.12
Rot. Bonds7

About 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one

1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one (PubChem CID 145022206) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one.

Molecular Properties

Compound Name1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one
PubChem CID145022206
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one
SMILESCCC(=O)CCN(C)CCC1=CC=CCC=C1
InChIInChI=1S/C15H23NO/c1-3-15(17)11-13-16(2)12-10-14-8-6-4-5-7-9-14/h4,6-9H,3,5,10-13H2,1-2H3
InChIKeyDZDUHYOSRGDNHV-UHFFFAOYSA-N
XLogP3.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-cyclohepta-1,3,6-trien-1-ylbutanoic acid
CID 144999211
2-cyclohepta-1,3,6-trien-1-ylethanol
CID 142952915
1-cyclohepta-1,3,6-trien-1-ylpropan-1-one
CID 123139786
1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane
CID 144833912
(2S)-4-cyclohepta-1,3,6-trien-1-yl-2-hydroxybutanenitrile
CID 143918727
ethyl 1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidine-3-carboxylate
CID 143016205
2-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]ethanol
CID 173159398
2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-ethyl-N-methylethanamine
CID 142096993
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
N-(2-cyclohepta-1,3,6-trien-1-ylethyl)bicyclo[4.1.0]hepta-2,4-diene-3-carboxamide;ethane;molecular hydrogen
CID 163402310
cyclohepta-1,3,6-triene-1-carboxamide;ethane
CID 143923802
6-[ethyl(methyl)amino]hexan-3-one
CID 106801171

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one?
The IUPAC name of 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one (CID 145022206) is 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one.
What is the SMILES notation for 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one?
The canonical SMILES for 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one is CCC(=O)CCN(C)CCC1=CC=CCC=C1.
What is the InChIKey of 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one?
The InChIKey is DZDUHYOSRGDNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-3-15(17)11-13-16(2)12-10-14-8-6-4-5-7-9-14/h4,6-9H,3,5,10-13H2,1-2H3.
What are the key properties of 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one?
1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one has a molecular weight of 233.35 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohepta-1,3,6-trien-1-ylethyl(methyl)amino]pentan-3-one is sourced from PubChem (CID 145022206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).