3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one

C19H23NO — CID 63193414

IUPAC3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one
SMILESCc1ccc(N(C)CC(C)(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H23NO/c1-15-10-12-17(13-11-15)20(4)14-19(2,3)18(21)16-8-6-5-7-9-16/h5-13H,14H2,1-4H3
InChIKeyZZQXTGZTBNCJLT-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.34
Rot. Bonds5

About 3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one

3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one (PubChem CID 63193414) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one
PubChem CID63193414
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one
SMILESCc1ccc(N(C)CC(C)(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H23NO/c1-15-10-12-17(13-11-15)20(4)14-19(2,3)18(21)16-8-6-5-7-9-16/h5-13H,14H2,1-4H3
InChIKeyZZQXTGZTBNCJLT-UHFFFAOYSA-N
XLogP4.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-(N-methylanilino)-1-phenylpropan-1-one
CID 63195859
3-(3-fluoro-N-methylanilino)-2,2-dimethyl-1-phenylpropan-1-one
CID 63193607
3-(dimethylamino)-2,2-dimethyl-1-phenylpropan-1-one;hydrochloride
CID 21116615
2,2-dimethyl-3-(N-methylanilino)propanoyl chloride
CID 82041011
3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-ol
CID 63193525
3-[3,3-dimethylbutan-2-yl(methyl)amino]-2,2-dimethyl-1-phenylpropan-1-one
CID 63193750
2-[(N,4-dimethylanilino)methyl]-2-ethylbutanoic acid
CID 62271788
3-(4-amino-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79623810
2,2-dimethyl-3-[methyl-(4-methylcyclohexyl)amino]-1-phenylpropan-1-one
CID 63482293
3-(dimethylamino)-2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 20547331
benzoic acid;4-methylbenzoic acid
CID 71272637
2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486

Frequently Asked Questions

What is the IUPAC name of 3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one?
The IUPAC name of 3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one (CID 63193414) is 3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one?
The canonical SMILES for 3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one is Cc1ccc(N(C)CC(C)(C)C(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one?
The InChIKey is ZZQXTGZTBNCJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-15-10-12-17(13-11-15)20(4)14-19(2,3)18(21)16-8-6-5-7-9-16/h5-13H,14H2,1-4H3.
What are the key properties of 3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one?
3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one has a molecular weight of 281.40 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N,4-dimethylanilino)-2,2-dimethyl-1-phenylpropan-1-one is sourced from PubChem (CID 63193414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).