(2E)-2-(anilinomethylidene)-5,5-dimethyl-3-methylideneheptanal

C17H23NO — CID 129144785

IUPAC(2E)-2-(anilinomethylidene)-5,5-dimethyl-3-methylideneheptanal
SMILESC=C(CC(C)(C)CC)/C(C=O)=C\Nc1ccccc1
InChIInChI=1S/C17H23NO/c1-5-17(3,4)11-14(2)15(13-19)12-18-16-9-7-6-8-10-16/h6-10,12-13,18H,2,5,11H2,1,3-4H3/b15-12-
InChIKeyKEERBNZZWDADNR-QINSGFPZSA-N
MW257.38 g/mol
LogP4.56
Rot. Bonds7

About (2E)-2-(anilinomethylidene)-5,5-dimethyl-3-methylideneheptanal

(2E)-2-(anilinomethylidene)-5,5-dimethyl-3-methylideneheptanal (PubChem CID 129144785) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (2E)-2-(anilinomethylidene)-5,5-dimethyl-3-methylideneheptanal.

Molecular Properties

Compound Name(2E)-2-(anilinomethylidene)-5,5-dimethyl-3-methylideneheptanal
PubChem CID129144785
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(2E)-2-(anilinomethylidene)-5,5-dimethyl-3-methylideneheptanal
SMILESC=C(CC(C)(C)CC)/C(C=O)=C\Nc1ccccc1
InChIInChI=1S/C17H23NO/c1-5-17(3,4)11-14(2)15(13-19)12-18-16-9-7-6-8-10-16/h6-10,12-13,18H,2,5,11H2,1,3-4H3/b15-12-
InChIKeyKEERBNZZWDADNR-QINSGFPZSA-N
XLogP4.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-anilino-2-methylprop-2-enal
CID 19787661
(E)-1-anilino-2-methylpent-1-en-3-one
CID 102121591
2-(2,2-dimethylbutylamino)-N-phenylacetamide
CID 113242973
methyl 2-(anilinomethylidene)butanoate
CID 174882516
2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 4069487
2-fluoro-2-methyl-N-phenylbutanamide
CID 132540278
N-[(1E,3Z)-2-butyl-3-methylhexa-1,3,5-trienyl]aniline
CID 134257112
ethyl 2-methyl-2-(phenylcarbamoyl)butanoate
CID 142008434
dimethyl 4-(anilinomethylidene)pent-2-enedioate
CID 3660146
N-ethylaniline;formamide
CID 174905180
but-1-ene;N-ethenylaniline
CID 142853623
(E)-3-anilino-1,2-diphenylprop-2-en-1-one
CID 6292138

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(anilinomethylidene)-5,5-dimethyl-3-methylideneheptanal?
The IUPAC name of (2E)-2-(anilinomethylidene)-5,5-dimethyl-3-methylideneheptanal (CID 129144785) is (2E)-2-(anilinomethylidene)-5,5-dimethyl-3-methylideneheptanal.
What is the SMILES notation for (2E)-2-(anilinomethylidene)-5,5-dimethyl-3-methylideneheptanal?
The canonical SMILES for (2E)-2-(anilinomethylidene)-5,5-dimethyl-3-methylideneheptanal is C=C(CC(C)(C)CC)/C(C=O)=C\Nc1ccccc1.
What is the InChIKey of (2E)-2-(anilinomethylidene)-5,5-dimethyl-3-methylideneheptanal?
The InChIKey is KEERBNZZWDADNR-QINSGFPZSA-N. The full InChI is InChI=1S/C17H23NO/c1-5-17(3,4)11-14(2)15(13-19)12-18-16-9-7-6-8-10-16/h6-10,12-13,18H,2,5,11H2,1,3-4H3/b15-12-.
What are the key properties of (2E)-2-(anilinomethylidene)-5,5-dimethyl-3-methylideneheptanal?
(2E)-2-(anilinomethylidene)-5,5-dimethyl-3-methylideneheptanal has a molecular weight of 257.38 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(anilinomethylidene)-5,5-dimethyl-3-methylideneheptanal is sourced from PubChem (CID 129144785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).