3-methyl-4-methylimino-1-phenylbutan-2-one

C12H15NO — CID 91342437

IUPAC3-methyl-4-methylimino-1-phenylbutan-2-one
SMILESC/N=C/C(C)C(=O)Cc1ccccc1
InChIInChI=1S/C12H15NO/c1-10(9-13-2)12(14)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3/b13-9+
InChIKeyDUWGGHRRPRCAQE-UKTHLTGXSA-N
MW189.26 g/mol
LogP2.13
Rot. Bonds4

About 3-methyl-4-methylimino-1-phenylbutan-2-one

3-methyl-4-methylimino-1-phenylbutan-2-one (PubChem CID 91342437) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-methyl-4-methylimino-1-phenylbutan-2-one.

Molecular Properties

Compound Name3-methyl-4-methylimino-1-phenylbutan-2-one
PubChem CID91342437
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-methyl-4-methylimino-1-phenylbutan-2-one
SMILESC/N=C/C(C)C(=O)Cc1ccccc1
InChIInChI=1S/C12H15NO/c1-10(9-13-2)12(14)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3/b13-9+
InChIKeyDUWGGHRRPRCAQE-UKTHLTGXSA-N
XLogP2.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.13
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-methyl-3-oxo-4-phenylbutanenitrile
CID 15914422
3-(methylamino)-1-phenylbutan-2-one
CID 116564854
(3-oxo-4-phenylbutan-2-yl)carbamic acid
CID 67239937
2-hydroxy-3-oxo-4-phenylbutanoic acid
CID 151330520
tris(2-phenylacetic acid);rhodium
CID 11168112
(Z)-4-hydroxy-5-methyl-1-phenylhex-3-en-2-one
CID 5376399
(3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one
CID 23519310
N-(1-cyanoethyl)-2-phenylacetamide
CID 61120840
(E)-3-benzylpent-3-en-2-one
CID 10821122
benzene;1-phenylpropan-2-one
CID 21430852
5-benzyl-2-methyl-6-phenylhex-5-en-3-one
CID 76748644
iron;tris(1-phenylbutane-2,3-dione)
CID 175715842

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylimino-1-phenylbutan-2-one?
The IUPAC name of 3-methyl-4-methylimino-1-phenylbutan-2-one (CID 91342437) is 3-methyl-4-methylimino-1-phenylbutan-2-one.
What is the SMILES notation for 3-methyl-4-methylimino-1-phenylbutan-2-one?
The canonical SMILES for 3-methyl-4-methylimino-1-phenylbutan-2-one is C/N=C/C(C)C(=O)Cc1ccccc1.
What is the InChIKey of 3-methyl-4-methylimino-1-phenylbutan-2-one?
The InChIKey is DUWGGHRRPRCAQE-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H15NO/c1-10(9-13-2)12(14)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3/b13-9+.
What are the key properties of 3-methyl-4-methylimino-1-phenylbutan-2-one?
3-methyl-4-methylimino-1-phenylbutan-2-one has a molecular weight of 189.26 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylimino-1-phenylbutan-2-one is sourced from PubChem (CID 91342437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).