2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one

C18H21NO4 — CID 46307411

IUPAC2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one
SMILESCCC(Oc1ccccc1N)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21NO4/c1-4-14(23-15-8-6-5-7-13(15)19)18(20)12-9-10-16(21-2)17(11-12)22-3/h5-11,14H,4,19H2,1-3H3
InChIKeyBFUNCTYSVZKNSG-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.33
Rot. Bonds7

About 2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one

2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one (PubChem CID 46307411) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one
PubChem CID46307411
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one
SMILESCCC(Oc1ccccc1N)C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H21NO4/c1-4-14(23-15-8-6-5-7-13(15)19)18(20)12-9-10-16(21-2)17(11-12)22-3/h5-11,14H,4,19H2,1-3H3
InChIKeyBFUNCTYSVZKNSG-UHFFFAOYSA-N
XLogP3.33
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 46307410
2-(2-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one
CID 46307371
2-(2-amino-4-methylphenoxy)-1-(3,4-dimethoxyphenyl)pentan-1-one
CID 46307864
2-(2-amino-4-methylphenoxy)-1-naphthalen-2-ylbutan-1-one
CID 46307916
2-(2-aminophenoxy)-1-(2,4-dimethylphenyl)butan-1-one
CID 46307359
2-(2-aminophenoxy)-1-(4-methoxyphenyl)pentan-1-one
CID 46307454
2-(2-amino-4-methylphenoxy)-1-(4-fluorophenyl)butan-1-one
CID 46307899
2-(2-aminophenoxy)-1-(2,5-diethylphenyl)butan-1-one
CID 46307367
2-(2-amino-4-methylphenoxy)-1-(4-ethylphenyl)butan-1-one
CID 46307783
3,4-dimethoxy-N'-[2-(2-methylphenoxy)butanoyl]benzohydrazide
CID 4932168
4-(2-aminophenoxy)-3-methoxybenzoic acid
CID 69280746
3-hydroxy-1-(3-methoxy-4-methylphenyl)-2-(2-methoxyphenoxy)propan-1-one
CID 130466516

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one?
The IUPAC name of 2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one (CID 46307411) is 2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one.
What is the SMILES notation for 2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one?
The canonical SMILES for 2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one is CCC(Oc1ccccc1N)C(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one?
The InChIKey is BFUNCTYSVZKNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-4-14(23-15-8-6-5-7-13(15)19)18(20)12-9-10-16(21-2)17(11-12)22-3/h5-11,14H,4,19H2,1-3H3.
What are the key properties of 2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one?
2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one has a molecular weight of 315.37 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one is sourced from PubChem (CID 46307411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).