3-[4-(dimethylamino)phenyl]-2-methylideneheptanal

C16H23NO — CID 118953161

IUPAC3-[4-(dimethylamino)phenyl]-2-methylideneheptanal
SMILESC=C(C=O)C(CCCC)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H23NO/c1-5-6-7-16(13(2)12-18)14-8-10-15(11-9-14)17(3)4/h8-12,16H,2,5-7H2,1,3-4H3
InChIKeyIWDISPARGNIKJL-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.78
Rot. Bonds7

About 3-[4-(dimethylamino)phenyl]-2-methylideneheptanal

3-[4-(dimethylamino)phenyl]-2-methylideneheptanal (PubChem CID 118953161) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-2-methylideneheptanal.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-2-methylideneheptanal
PubChem CID118953161
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-[4-(dimethylamino)phenyl]-2-methylideneheptanal
SMILESC=C(C=O)C(CCCC)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H23NO/c1-5-6-7-16(13(2)12-18)14-8-10-15(11-9-14)17(3)4/h8-12,16H,2,5-7H2,1,3-4H3
InChIKeyIWDISPARGNIKJL-UHFFFAOYSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(dimethylamino)phenyl]-2-methylideneheptanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-iodohexan-2-yl)-N,N-dimethylaniline
CID 11078065
4-(1-aminododecyl)-N,N-dimethylaniline
CID 154320367
5-chloro-2-[4-(dimethylamino)phenyl]pentanehydrazide
CID 67067303
2-[[4-(dimethylamino)phenyl]methyl]prop-2-enal
CID 118953189
2-(4-formylphenyl)octanoic acid
CID 141188733
1-[4-(dimethylamino)phenyl]hex-5-en-1-ol
CID 105102029
2,2-bis[4-(dimethylamino)phenyl]acetaldehyde
CID 54292070
(2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal
CID 135024924
2-fluorohept-1-en-3-ylbenzene
CID 102089822
4-[[4-(dibutylamino)phenyl]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 15131768
4-[1-(2-ethylhexylamino)ethyl]-N,N-dimethylaniline
CID 43767467
4-[1-(ethylamino)heptyl]-N,N-dimethylaniline
CID 105126485

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-2-methylideneheptanal?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-2-methylideneheptanal (CID 118953161) is 3-[4-(dimethylamino)phenyl]-2-methylideneheptanal.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-2-methylideneheptanal?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-2-methylideneheptanal is C=C(C=O)C(CCCC)c1ccc(N(C)C)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-2-methylideneheptanal?
The InChIKey is IWDISPARGNIKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-5-6-7-16(13(2)12-18)14-8-10-15(11-9-14)17(3)4/h8-12,16H,2,5-7H2,1,3-4H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-2-methylideneheptanal?
3-[4-(dimethylamino)phenyl]-2-methylideneheptanal has a molecular weight of 245.37 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-2-methylideneheptanal is sourced from PubChem (CID 118953161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).