1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one

C14H21NO2 — CID 79396292

IUPAC1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one
SMILESCOc1ccc(CN(C)CC(=O)C(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-11(2)14(16)10-15(3)9-12-5-7-13(17-4)8-6-12/h5-8,11H,9-10H2,1-4H3
InChIKeyZSYJHJVYQUGTIE-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.35
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one

1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one (PubChem CID 79396292) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one
PubChem CID79396292
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one
SMILESCOc1ccc(CN(C)CC(=O)C(C)C)cc1
InChIInChI=1S/C14H21NO2/c1-11(2)14(16)10-15(3)9-12-5-7-13(17-4)8-6-12/h5-8,11H,9-10H2,1-4H3
InChIKeyZSYJHJVYQUGTIE-UHFFFAOYSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761110
2-[(4-fluorophenyl)methyl-methylamino]-1-(4-methoxyphenyl)ethanone
CID 60650628
1-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 60650580
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761409
N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 122609914
3-amino-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
CID 54868521
2-[(4-methoxyphenyl)methyl-methylamino]ethanimidamide
CID 61417970
2-[(4-bromophenyl)methyl-methylamino]-N-(4-methoxyphenyl)acetamide
CID 2657324
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761159
2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 61418111
2-[(4-methoxyphenyl)methyl-methylamino]-N-(2,4,6-trichlorophenyl)acetamide
CID 8761436
2-[(4-methoxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119929401

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one?
The IUPAC name of 1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one (CID 79396292) is 1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one is COc1ccc(CN(C)CC(=O)C(C)C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one?
The InChIKey is ZSYJHJVYQUGTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(2)14(16)10-15(3)9-12-5-7-13(17-4)8-6-12/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one?
1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one has a molecular weight of 235.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl-methylamino]-3-methylbutan-2-one is sourced from PubChem (CID 79396292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).