1-[2-(ethylideneamino)-4-methylphenyl]-3-methylbutan-2-one

C14H19NO — CID 91316083

IUPAC1-[2-(ethylideneamino)-4-methylphenyl]-3-methylbutan-2-one
SMILESC/C=N/c1cc(C)ccc1CC(=O)C(C)C
InChIInChI=1S/C14H19NO/c1-5-15-13-8-11(4)6-7-12(13)9-14(16)10(2)3/h5-8,10H,9H2,1-4H3/b15-5+
InChIKeyPLMYJQZQYLQWTM-PJQLUOCWSA-N
MW217.31 g/mol
LogP3.48
Rot. Bonds4

About 1-[2-(ethylideneamino)-4-methylphenyl]-3-methylbutan-2-one

1-[2-(ethylideneamino)-4-methylphenyl]-3-methylbutan-2-one (PubChem CID 91316083) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-[2-(ethylideneamino)-4-methylphenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[2-(ethylideneamino)-4-methylphenyl]-3-methylbutan-2-one
PubChem CID91316083
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-[2-(ethylideneamino)-4-methylphenyl]-3-methylbutan-2-one
SMILESC/C=N/c1cc(C)ccc1CC(=O)C(C)C
InChIInChI=1S/C14H19NO/c1-5-15-13-8-11(4)6-7-12(13)9-14(16)10(2)3/h5-8,10H,9H2,1-4H3/b15-5+
InChIKeyPLMYJQZQYLQWTM-PJQLUOCWSA-N
XLogP3.48
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.48
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

2-(3-methyl-2-oxobutyl)-5-(4-methylphenyl)benzoic acid
CID 159437624
6-(2,4-dimethylphenyl)-2-methylhexan-3-one
CID 83928031
N-[2-(ethyliminomethyl)-4-methylphenyl]ethanimine
CID 145271202
1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one
CID 103451453
1-(2-ethylphenyl)-3-methylbutan-2-one
CID 20612116
N-(2-methanimidoyl-5-methylphenyl)ethanimine
CID 118350033
N-(2,5-dimethylphenyl)ethanimine;1-ethylnaphthalene;N-methylmethanamine;1,4-xylene
CID 143536275
1-[2,3-dichloro-4-[[2,3-dichloro-4-(3-methyl-2-oxobutyl)phenyl]methyl]phenyl]-3-methylbutan-2-one
CID 58425997
1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-one
CID 106865329
5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid
CID 117221381
3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one
CID 82541284
1-(2,5-dimethylphenyl)-4-methylpentan-2-one
CID 61481922

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylideneamino)-4-methylphenyl]-3-methylbutan-2-one?
The IUPAC name of 1-[2-(ethylideneamino)-4-methylphenyl]-3-methylbutan-2-one (CID 91316083) is 1-[2-(ethylideneamino)-4-methylphenyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[2-(ethylideneamino)-4-methylphenyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[2-(ethylideneamino)-4-methylphenyl]-3-methylbutan-2-one is C/C=N/c1cc(C)ccc1CC(=O)C(C)C.
What is the InChIKey of 1-[2-(ethylideneamino)-4-methylphenyl]-3-methylbutan-2-one?
The InChIKey is PLMYJQZQYLQWTM-PJQLUOCWSA-N. The full InChI is InChI=1S/C14H19NO/c1-5-15-13-8-11(4)6-7-12(13)9-14(16)10(2)3/h5-8,10H,9H2,1-4H3/b15-5+.
What are the key properties of 1-[2-(ethylideneamino)-4-methylphenyl]-3-methylbutan-2-one?
1-[2-(ethylideneamino)-4-methylphenyl]-3-methylbutan-2-one has a molecular weight of 217.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylideneamino)-4-methylphenyl]-3-methylbutan-2-one is sourced from PubChem (CID 91316083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).