1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane

C16H29NO — CID 143113320

IUPAC1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane
SMILESCC.CCC(=O)CCN(C)CC1=CCCCC=C1
InChIInChI=1S/C14H23NO.C2H6/c1-3-14(16)10-11-15(2)12-13-8-6-4-5-7-9-13;1-2/h6,8-9H,3-5,7,10-12H2,1-2H3;1-2H3
InChIKeyBINLEIQKJAYYIE-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.98
Rot. Bonds6

About 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane

1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane (PubChem CID 143113320) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane.

Molecular Properties

Compound Name1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane
PubChem CID143113320
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane
SMILESCC.CCC(=O)CCN(C)CC1=CCCCC=C1
InChIInChI=1S/C14H23NO.C2H6/c1-3-14(16)10-11-15(2)12-13-8-6-4-5-7-9-13;1-2/h6,8-9H,3-5,7,10-12H2,1-2H3;1-2H3
InChIKeyBINLEIQKJAYYIE-UHFFFAOYSA-N
XLogP3.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Cyclohepta-1,3,5-trien-1-yl-3-(dimethylamino)propan-1-one
CID 10954373
(E)-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-3-en-1-one
CID 21757442
1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-3-en-1-one
CID 57297378
(5Z,9Z)-13-(diethylamino)-6,10-dimethyltrideca-5,9-dien-2-one
CID 58490278
1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one
CID 90184126
1-[(5,5,6,6-Tetradeuteriocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-one
CID 118893098
1-(2-Cyclohepta-1,3,6-trien-1-ylethyl)piperidin-4-one
CID 123265781
4-[Cyclohepta-1,3,5-trien-1-ylmethyl(ethyl)amino]butan-2-one
CID 123539710
(4E)-4-methyl-6-[[methyl(propyl)amino]methyl]hepta-4,6-dien-2-one
CID 123683671
1-methyl-1-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-1-ium-4-one
CID 126703745
(E)-1-(dimethylamino)-4-ethenylhex-4-en-3-one
CID 130427312
(4Z)-1-(dimethylamino)-4-ethenyl-5-methylhepta-4,6-dien-3-one
CID 130427456

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane?
The IUPAC name of 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane (CID 143113320) is 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane.
What is the SMILES notation for 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane?
The canonical SMILES for 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane is CC.CCC(=O)CCN(C)CC1=CCCCC=C1.
What is the InChIKey of 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane?
The InChIKey is BINLEIQKJAYYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO.C2H6/c1-3-14(16)10-11-15(2)12-13-8-6-4-5-7-9-13;1-2/h6,8-9H,3-5,7,10-12H2,1-2H3;1-2H3.
What are the key properties of 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane?
1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane has a molecular weight of 251.41 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohepta-1,6-dien-1-ylmethyl(methyl)amino]pentan-3-one;ethane is sourced from PubChem (CID 143113320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).