(2E)-3,6-dimethyl-5-(4-methylanilino)hepta-2,6-dienal

C16H21NO — CID 130192705

IUPAC(2E)-3,6-dimethyl-5-(4-methylanilino)hepta-2,6-dienal
SMILESC=C(C)C(C/C(C)=C/C=O)Nc1ccc(C)cc1
InChIInChI=1S/C16H21NO/c1-12(2)16(11-14(4)9-10-18)17-15-7-5-13(3)6-8-15/h5-10,16-17H,1,11H2,2-4H3/b14-9+
InChIKeyKVCGADMUGCUCRK-NTEUORMPSA-N
MW243.35 g/mol
LogP3.89
Rot. Bonds6

About (2E)-3,6-dimethyl-5-(4-methylanilino)hepta-2,6-dienal

(2E)-3,6-dimethyl-5-(4-methylanilino)hepta-2,6-dienal (PubChem CID 130192705) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (2E)-3,6-dimethyl-5-(4-methylanilino)hepta-2,6-dienal.

Molecular Properties

Compound Name(2E)-3,6-dimethyl-5-(4-methylanilino)hepta-2,6-dienal
PubChem CID130192705
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(2E)-3,6-dimethyl-5-(4-methylanilino)hepta-2,6-dienal
SMILESC=C(C)C(C/C(C)=C/C=O)Nc1ccc(C)cc1
InChIInChI=1S/C16H21NO/c1-12(2)16(11-14(4)9-10-18)17-15-7-5-13(3)6-8-15/h5-10,16-17H,1,11H2,2-4H3/b14-9+
InChIKeyKVCGADMUGCUCRK-NTEUORMPSA-N
XLogP3.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[3-methylidene-1-(4-methylphenyl)pentan-2-yl]aniline;prop-1-ene
CID 177337269
2-(4-methylanilino)butanediamide
CID 66427556
3-methyl-2-(4-methylanilino)but-3-enamide
CID 114784358
2-(4-methylanilino)butanehydrazide
CID 25219138
ethyl (2S)-3-hydroxy-2-(4-methylanilino)propanoate
CID 167650197
3-azido-2-(4-methylanilino)propanamide
CID 66429219
(4-methylanilino)-(2-methylprop-2-enyl)-diphenylphosphanium
CID 11293221
2-(4-methylanilino)heptanoic acid
CID 54889807
2-(4-methylanilino)nonanoic acid
CID 63524441
1-N,1-N'-bis(4-methylphenyl)ethane-1,1-diamine
CID 87484866
[2-methyl-5-(4-methylphenyl)pent-1-en-3-yl]hydrazine
CID 105319999
(E)-3-methyl-4-(4-methyl-3-sulfanylanilino)but-2-enal
CID 143995757

Frequently Asked Questions

What is the IUPAC name of (2E)-3,6-dimethyl-5-(4-methylanilino)hepta-2,6-dienal?
The IUPAC name of (2E)-3,6-dimethyl-5-(4-methylanilino)hepta-2,6-dienal (CID 130192705) is (2E)-3,6-dimethyl-5-(4-methylanilino)hepta-2,6-dienal.
What is the SMILES notation for (2E)-3,6-dimethyl-5-(4-methylanilino)hepta-2,6-dienal?
The canonical SMILES for (2E)-3,6-dimethyl-5-(4-methylanilino)hepta-2,6-dienal is C=C(C)C(C/C(C)=C/C=O)Nc1ccc(C)cc1.
What is the InChIKey of (2E)-3,6-dimethyl-5-(4-methylanilino)hepta-2,6-dienal?
The InChIKey is KVCGADMUGCUCRK-NTEUORMPSA-N. The full InChI is InChI=1S/C16H21NO/c1-12(2)16(11-14(4)9-10-18)17-15-7-5-13(3)6-8-15/h5-10,16-17H,1,11H2,2-4H3/b14-9+.
What are the key properties of (2E)-3,6-dimethyl-5-(4-methylanilino)hepta-2,6-dienal?
(2E)-3,6-dimethyl-5-(4-methylanilino)hepta-2,6-dienal has a molecular weight of 243.35 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,6-dimethyl-5-(4-methylanilino)hepta-2,6-dienal is sourced from PubChem (CID 130192705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).