1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one

C13H19NO2 — CID 115234729

IUPAC1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one
SMILESCOc1c(C)cc(C)cc1CNCC(C)=O
InChIInChI=1S/C13H19NO2/c1-9-5-10(2)13(16-4)12(6-9)8-14-7-11(3)15/h5-6,14H,7-8H2,1-4H3
InChIKeyIOOLCWQVLSSZIT-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.99
Rot. Bonds5

About 1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one

1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one (PubChem CID 115234729) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one.

Molecular Properties

Compound Name1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one
PubChem CID115234729
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one
SMILESCOc1c(C)cc(C)cc1CNCC(C)=O
InChIInChI=1S/C13H19NO2/c1-9-5-10(2)13(16-4)12(6-9)8-14-7-11(3)15/h5-6,14H,7-8H2,1-4H3
InChIKeyIOOLCWQVLSSZIT-UHFFFAOYSA-N
XLogP1.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxy-3,5-dimethylphenyl)methylamino]acetic acid
CID 82494584
1-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propan-2-one
CID 115234732
ethane;N-[(2-methoxy-3,5-dimethylphenyl)methyl]ethanamine;propane
CID 176965315
(2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid
CID 115169975
1-[(2,4-dimethylphenyl)methylamino]propan-2-one
CID 115234682
1-[(4-methoxy-2,5-dimethylphenyl)methylamino]propan-2-one
CID 115234701
2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]acetic acid
CID 112518242
2-amino-3-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-1-ol
CID 115120568
2-(2-methoxy-3,5-dimethylphenyl)acetamide
CID 82491159
1-[(2,4-dimethoxy-3-methylphenyl)methylamino]propan-2-one
CID 115234740
1-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222255
(E)-4-[(2-methoxy-3,5-dimethylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 115177212

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one?
The IUPAC name of 1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one (CID 115234729) is 1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one.
What is the SMILES notation for 1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one?
The canonical SMILES for 1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one is COc1c(C)cc(C)cc1CNCC(C)=O.
What is the InChIKey of 1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one?
The InChIKey is IOOLCWQVLSSZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9-5-10(2)13(16-4)12(6-9)8-14-7-11(3)15/h5-6,14H,7-8H2,1-4H3.
What are the key properties of 1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one?
1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one has a molecular weight of 221.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-3,5-dimethylphenyl)methylamino]propan-2-one is sourced from PubChem (CID 115234729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).