3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene

C21H35NO — CID 143715219

IUPAC3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene
SMILESC=C.CCC(C)CC(CC=O)CN(C)C(C)C1=CCC=CC=C1
InChIInChI=1S/C19H31NO.C2H4/c1-5-16(2)14-18(12-13-21)15-20(4)17(3)19-10-8-6-7-9-11-19;1-2/h6-8,10-11,13,16-18H,5,9,12,14-15H2,1-4H3;1-2H2
InChIKeyQXNHCKOIPOBCFY-UHFFFAOYSA-N
MW317.52 g/mol
LogP5.19
Rot. Bonds9

About 3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene

3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene (PubChem CID 143715219) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene.

Molecular Properties

Compound Name3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene
PubChem CID143715219
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene
SMILESC=C.CCC(C)CC(CC=O)CN(C)C(C)C1=CCC=CC=C1
InChIInChI=1S/C19H31NO.C2H4/c1-5-16(2)14-18(12-13-21)15-20(4)17(3)19-10-8-6-7-9-11-19;1-2/h6-8,10-11,13,16-18H,5,9,12,14-15H2,1-4H3;1-2H2
InChIKeyQXNHCKOIPOBCFY-UHFFFAOYSA-N
XLogP5.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Azepan-1-yl)-2,6-dimethyldodec-10-enal
CID 57041431
4-(Azepan-1-yl)-2,6-dimethylhexadec-10-enal
CID 57047774
4-(Azepan-1-yl)-2,6-dimethyloctadec-10-enal
CID 57048920
4-(Azepan-1-yl)-2,6-dimethyltridec-11-enal
CID 57181237
4-(Azepan-1-yl)-2,6-dimethyltetradec-12-enal
CID 57199462
4-[(3E,5E)-12-[ethyl(methyl)amino]-6-methyldodeca-1,3,5-trien-3-yl]cyclohex-3-ene-1-carbaldehyde
CID 126662538
5-[[(4S,9E)-3,12-dimethyl-8-methylidene-10-propyltrideca-9,12-dien-4-yl]-[(Z)-hept-5-enyl]amino]pentanal
CID 138658038
(5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal
CID 144956501
9-Butyl-6-methyl-3,4,4b,5,8,8a-hexahydrocarbazole-3-carbaldehyde
CID 163676177
2-[(4E,5S)-3,3,5-trimethyl-4-(2-methyl-3-methylidenepent-4-enylidene)-1-[(2Z,4E,7Z)-3-methylnona-2,4,7-trien-4-yl]pyrrolidin-2-yl]acetaldehyde
CID 173828735
(7Z,9Z)-10,12-dimethyl-14-[methyl(propan-2-yl)amino]tetradeca-7,9-dienal
CID 174095582
3-[[1-Cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal
CID 143715220

Frequently Asked Questions

What is the IUPAC name of 3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene?
The IUPAC name of 3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene (CID 143715219) is 3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene.
What is the SMILES notation for 3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene?
The canonical SMILES for 3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene is C=C.CCC(C)CC(CC=O)CN(C)C(C)C1=CCC=CC=C1.
What is the InChIKey of 3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene?
The InChIKey is QXNHCKOIPOBCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO.C2H4/c1-5-16(2)14-18(12-13-21)15-20(4)17(3)19-10-8-6-7-9-11-19;1-2/h6-8,10-11,13,16-18H,5,9,12,14-15H2,1-4H3;1-2H2.
What are the key properties of 3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene?
3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene has a molecular weight of 317.52 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene is sourced from PubChem (CID 143715219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).