2-(6-but-3-en-2-ylcyclohepta-1,3,6-trien-1-yl)-2-(dipropylamino)acetaldehyde

C19H29NO — CID 139323755

IUPAC2-(6-but-3-en-2-ylcyclohepta-1,3,6-trien-1-yl)-2-(dipropylamino)acetaldehyde
SMILESC=CC(C)C1=CC(C(C=O)N(CCC)CCC)=CC=CC1
InChIInChI=1S/C19H29NO/c1-5-12-20(13-6-2)19(15-21)18-11-9-8-10-17(14-18)16(4)7-3/h7-9,11,14-16,19H,3,5-6,10,12-13H2,1-2,4H3
InChIKeyGMQOACKXINJNGB-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.31
Rot. Bonds9

About 2-(6-but-3-en-2-ylcyclohepta-1,3,6-trien-1-yl)-2-(dipropylamino)acetaldehyde

2-(6-but-3-en-2-ylcyclohepta-1,3,6-trien-1-yl)-2-(dipropylamino)acetaldehyde (PubChem CID 139323755) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-(6-but-3-en-2-ylcyclohepta-1,3,6-trien-1-yl)-2-(dipropylamino)acetaldehyde.

Molecular Properties

Compound Name2-(6-but-3-en-2-ylcyclohepta-1,3,6-trien-1-yl)-2-(dipropylamino)acetaldehyde
PubChem CID139323755
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name2-(6-but-3-en-2-ylcyclohepta-1,3,6-trien-1-yl)-2-(dipropylamino)acetaldehyde
SMILESC=CC(C)C1=CC(C(C=O)N(CCC)CCC)=CC=CC1
InChIInChI=1S/C19H29NO/c1-5-12-20(13-6-2)19(15-21)18-11-9-8-10-17(14-18)16(4)7-3/h7-9,11,14-16,19H,3,5-6,10,12-13H2,1-2,4H3
InChIKeyGMQOACKXINJNGB-UHFFFAOYSA-N
XLogP4.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.31
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

1-(Diethylamino)cyclohexa-2,4-diene-1-carbaldehyde
CID 90895208
(4Z)-2-(dimethylamino)-4-ethenylhepta-4,6-dienal
CID 139456286
2-[[(E)-5-methyl-4-methylidenehex-2-enyl]-(2-methylprop-2-enyl)amino]acetaldehyde
CID 156393374
(2S,3S)-3-methyl-2-[methyl-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]amino]pentanal
CID 163936481
3-Cyclohexa-1,5-dien-1-yl-2-[methyl(propyl)amino]propanal
CID 173184268
(2R,3E,4Z)-2-(diethylamino)-3-ethylidenehepta-4,6-dienal
CID 143630261
(2S,4Z)-2-(dimethylamino)-4-ethenylhepta-4,6-dienal
CID 145521877
(Z,2S,4Z)-2-(dimethylamino)-4-ethylideneoct-5-enal
CID 171064215
(2S)-3-methyl-2-[methyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]butanal
CID 172360289
2-[[Methyl-(3-methyl-1-oxobutan-2-yl)amino]methyl]cyclohexa-1,3-diene-1-carbaldehyde
CID 177223851

Frequently Asked Questions

What is the IUPAC name of 2-(6-but-3-en-2-ylcyclohepta-1,3,6-trien-1-yl)-2-(dipropylamino)acetaldehyde?
The IUPAC name of 2-(6-but-3-en-2-ylcyclohepta-1,3,6-trien-1-yl)-2-(dipropylamino)acetaldehyde (CID 139323755) is 2-(6-but-3-en-2-ylcyclohepta-1,3,6-trien-1-yl)-2-(dipropylamino)acetaldehyde.
What is the SMILES notation for 2-(6-but-3-en-2-ylcyclohepta-1,3,6-trien-1-yl)-2-(dipropylamino)acetaldehyde?
The canonical SMILES for 2-(6-but-3-en-2-ylcyclohepta-1,3,6-trien-1-yl)-2-(dipropylamino)acetaldehyde is C=CC(C)C1=CC(C(C=O)N(CCC)CCC)=CC=CC1.
What is the InChIKey of 2-(6-but-3-en-2-ylcyclohepta-1,3,6-trien-1-yl)-2-(dipropylamino)acetaldehyde?
The InChIKey is GMQOACKXINJNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO/c1-5-12-20(13-6-2)19(15-21)18-11-9-8-10-17(14-18)16(4)7-3/h7-9,11,14-16,19H,3,5-6,10,12-13H2,1-2,4H3.
What are the key properties of 2-(6-but-3-en-2-ylcyclohepta-1,3,6-trien-1-yl)-2-(dipropylamino)acetaldehyde?
2-(6-but-3-en-2-ylcyclohepta-1,3,6-trien-1-yl)-2-(dipropylamino)acetaldehyde has a molecular weight of 287.45 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-but-3-en-2-ylcyclohepta-1,3,6-trien-1-yl)-2-(dipropylamino)acetaldehyde is sourced from PubChem (CID 139323755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).