4-[(2-methylphenyl)methylimino]pentan-2-one

C13H17NO — CID 123825022

IUPAC4-[(2-methylphenyl)methylimino]pentan-2-one
SMILESCC(=O)C/C(C)=N/Cc1ccccc1C
InChIInChI=1S/C13H17NO/c1-10-6-4-5-7-13(10)9-14-11(2)8-12(3)15/h4-7H,8-9H2,1-3H3/b14-11+
InChIKeyDKJYUFHIIXDQFD-SDNWHVSQSA-N
MW203.28 g/mol
LogP2.94
Rot. Bonds4

About 4-[(2-methylphenyl)methylimino]pentan-2-one

4-[(2-methylphenyl)methylimino]pentan-2-one (PubChem CID 123825022) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methylimino]pentan-2-one.

Molecular Properties

Compound Name4-[(2-methylphenyl)methylimino]pentan-2-one
PubChem CID123825022
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name4-[(2-methylphenyl)methylimino]pentan-2-one
SMILESCC(=O)C/C(C)=N/Cc1ccccc1C
InChIInChI=1S/C13H17NO/c1-10-6-4-5-7-13(10)9-14-11(2)8-12(3)15/h4-7H,8-9H2,1-3H3/b14-11+
InChIKeyDKJYUFHIIXDQFD-SDNWHVSQSA-N
XLogP2.94
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.94
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

N-ethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111360785
1,2-bis[(2-methylphenyl)methyl]guanidine
CID 19974401
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
N'-[(2-methylphenyl)methyl]benzenecarboximidamide
CID 63175435
2-(2-methylphenyl)acetic acid
CID 67440217
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111359571
2-(2-methylphenyl)-N-[2-(2-methylphenyl)acetyl]acetamide
CID 140983476
1-(diaminomethylideneamino)-2-[(2-methylphenyl)methyl]guanidine;hydrochloride
CID 175917491
3-benzyliminobutanoic acid
CID 23175618
3-bromo-N-hydroxy-N'-[(2-methylphenyl)methyl]-1,2-oxazole-5-carboximidamide
CID 135900509
2-[(2-methylphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912166
1-cyclopropyl-2-[(2-methylphenyl)methyl]guanidine
CID 62364183

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methylimino]pentan-2-one?
The IUPAC name of 4-[(2-methylphenyl)methylimino]pentan-2-one (CID 123825022) is 4-[(2-methylphenyl)methylimino]pentan-2-one.
What is the SMILES notation for 4-[(2-methylphenyl)methylimino]pentan-2-one?
The canonical SMILES for 4-[(2-methylphenyl)methylimino]pentan-2-one is CC(=O)C/C(C)=N/Cc1ccccc1C.
What is the InChIKey of 4-[(2-methylphenyl)methylimino]pentan-2-one?
The InChIKey is DKJYUFHIIXDQFD-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H17NO/c1-10-6-4-5-7-13(10)9-14-11(2)8-12(3)15/h4-7H,8-9H2,1-3H3/b14-11+.
What are the key properties of 4-[(2-methylphenyl)methylimino]pentan-2-one?
4-[(2-methylphenyl)methylimino]pentan-2-one has a molecular weight of 203.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methylimino]pentan-2-one is sourced from PubChem (CID 123825022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).