4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one

C17H25NO — CID 123348814

IUPAC4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one
SMILESCCC(CC)/C(CC(C)=O)=N/c1cc(C)ccc1C
InChIInChI=1S/C17H25NO/c1-6-15(7-2)17(11-14(5)19)18-16-10-12(3)8-9-13(16)4/h8-10,15H,6-7,11H2,1-5H3/b18-17+
InChIKeyZHSGZQDMBBWZPV-ISLYRVAYSA-N
MW259.39 g/mol
LogP4.79
Rot. Bonds6

About 4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one

4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one (PubChem CID 123348814) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one
PubChem CID123348814
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one
SMILESCCC(CC)/C(CC(C)=O)=N/c1cc(C)ccc1C
InChIInChI=1S/C17H25NO/c1-6-15(7-2)17(11-14(5)19)18-16-10-12(3)8-9-13(16)4/h8-10,15H,6-7,11H2,1-5H3/b18-17+
InChIKeyZHSGZQDMBBWZPV-ISLYRVAYSA-N
XLogP4.79
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-(2,5-dimethylphenyl)propanimidate
CID 134963742
2-N,3-N-bis(2,5-dimethylphenyl)butane-2,3-diimine;carbanide;methyl 2-methylpropanoate;nickel
CID 158389511
3-(2,5-dimethylphenyl)imino-4-hydroxypent-4-en-2-one
CID 142909705
1-(2,5-dimethylphenyl)pentane-2,4-dione
CID 82076929
2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one
CID 116575283
2-ethyl-N-(2-fluoro-5-methylphenyl)butanamide
CID 52892789
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
N-(2,5-dimethylphenyl)-4-(2-ethylbutanoylamino)benzamide
CID 17309132
N-(2,5-dimethylphenyl)-N-methyl-2-(methylaminomethyl)butanamide
CID 115188789
4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one
CID 163695713
2-methylpropyl N'-(2,5-dimethylphenyl)carbamimidothioate
CID 8776164
methyl 2-[(2,4-dimethylphenyl)methyl]butanoate
CID 116931270

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one?
The IUPAC name of 4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one (CID 123348814) is 4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one.
What is the SMILES notation for 4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one?
The canonical SMILES for 4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one is CCC(CC)/C(CC(C)=O)=N/c1cc(C)ccc1C.
What is the InChIKey of 4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one?
The InChIKey is ZHSGZQDMBBWZPV-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H25NO/c1-6-15(7-2)17(11-14(5)19)18-16-10-12(3)8-9-13(16)4/h8-10,15H,6-7,11H2,1-5H3/b18-17+.
What are the key properties of 4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one?
4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one has a molecular weight of 259.39 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)imino-5-ethylheptan-2-one is sourced from PubChem (CID 123348814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).