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

C19H31NO — CID 143715220

IUPAC3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal
SMILESCCC(C)CC(CC=O)CN(C)C(C)C1=CCC=CC=C1
InChIInChI=1S/C19H31NO/c1-5-16(2)14-18(12-13-21)15-20(4)17(3)19-10-8-6-7-9-11-19/h6-8,10-11,13,16-18H,5,9,12,14-15H2,1-4H3
InChIKeyBDUQLZXITFQZPD-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.39
Rot. Bonds9

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

3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal (PubChem CID 143715220) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal.

Molecular Properties

Compound Name3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal
PubChem CID143715220
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal
SMILESCCC(C)CC(CC=O)CN(C)C(C)C1=CCC=CC=C1
InChIInChI=1S/C19H31NO/c1-5-16(2)14-18(12-13-21)15-20(4)17(3)19-10-8-6-7-9-11-19/h6-8,10-11,13,16-18H,5,9,12,14-15H2,1-4H3
InChIKeyBDUQLZXITFQZPD-UHFFFAOYSA-N
XLogP4.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Azepan-1-yl)-2,6-dimethyldodec-10-enal
CID 57041431
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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
3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal
CID 141127521
3-[1-[(3Z,5Z)-3-ethenylhepta-3,5-dienyl]piperidin-4-yl]propanal
CID 142202510
3-[[1-Cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal;ethene
CID 143715219
(5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal
CID 144956501
1-propan-2-yl-3,4,5,6-tetrahydro-2H-quinoline-6-carbaldehyde
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Frequently Asked Questions

What is the IUPAC name of 3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal?
The IUPAC name of 3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal (CID 143715220) is 3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal.
What is the SMILES notation for 3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal?
The canonical SMILES for 3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal is 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?
The InChIKey is BDUQLZXITFQZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-5-16(2)14-18(12-13-21)15-20(4)17(3)19-10-8-6-7-9-11-19/h6-8,10-11,13,16-18H,5,9,12,14-15H2,1-4H3.
What are the key properties of 3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal?
3-[[1-cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal has a molecular weight of 289.46 g/mol, XLogP of 4.39, 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 is sourced from PubChem (CID 143715220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).