4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide

C17H24N2O — CID 132934685

IUPAC4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide
SMILESCC(C)=CCC/C(C)=C/Cc1cc(C(N)=O)ccc1N
InChIInChI=1S/C17H24N2O/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11H,4,6,8,18H2,1-3H3,(H2,19,20)/b13-7+
InChIKeyPSLRCPDCCRSFGF-NTUHNPAUSA-N
MW272.39 g/mol
LogP3.60
Rot. Bonds6

About 4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide

4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide (PubChem CID 132934685) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide.

Molecular Properties

Compound Name4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide
PubChem CID132934685
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide
SMILESCC(C)=CCC/C(C)=C/Cc1cc(C(N)=O)ccc1N
InChIInChI=1S/C17H24N2O/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11H,4,6,8,18H2,1-3H3,(H2,19,20)/b13-7+
InChIKeyPSLRCPDCCRSFGF-NTUHNPAUSA-N
XLogP3.60
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(3,7-dimethylocta-2,6-dienyl)-4-hydroxybenzoic acid
CID 85102852
ethyl 4-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate
CID 11394616
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
CID 18604951
4-hydroxy-2-[(2E,6E,10E)-3,7,11,15-tetramethyl(113C)hexadeca-2,6,10,14-tetraenyl](13C)benzoic acid
CID 11338875
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxybenzaldehyde
CID 5365915
4-hydroxy-3-[(4S)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
CID 163093579
3,7-dimethylocta-2,6-dienyl 1,3-benzodioxole-5-carboxylate
CID 71372413
5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenamide
CID 173416553
[4-[(2E)-3,7-dimethylocta-2,6-dienyl]phenyl] acetate
CID 57454428
3-amino-4-(3-methylbut-2-enylamino)benzamide
CID 106182418
[4,5-dihydroxy-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711959
3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]benzene-1,2-diol
CID 25244264

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide?
The IUPAC name of 4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide (CID 132934685) is 4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide.
What is the SMILES notation for 4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide?
The canonical SMILES for 4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide is CC(C)=CCC/C(C)=C/Cc1cc(C(N)=O)ccc1N.
What is the InChIKey of 4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide?
The InChIKey is PSLRCPDCCRSFGF-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H24N2O/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11H,4,6,8,18H2,1-3H3,(H2,19,20)/b13-7+.
What are the key properties of 4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide?
4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide has a molecular weight of 272.39 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzamide is sourced from PubChem (CID 132934685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).