2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one

C18H21NO4 — CID 46307671

IUPAC2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one
SMILESCCC(Oc1ccc(N)cc1)C(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C18H21NO4/c1-4-16(23-13-7-5-12(19)6-8-13)18(20)15-11-14(21-2)9-10-17(15)22-3/h5-11,16H,4,19H2,1-3H3
InChIKeyNXXPPFLCHSALLS-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.33
Rot. Bonds7

About 2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one

2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one (PubChem CID 46307671) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one
PubChem CID46307671
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one
SMILESCCC(Oc1ccc(N)cc1)C(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C18H21NO4/c1-4-16(23-13-7-5-12(19)6-8-13)18(20)15-11-14(21-2)9-10-17(15)22-3/h5-11,16H,4,19H2,1-3H3
InChIKeyNXXPPFLCHSALLS-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one
CID 46307371
2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)propan-1-one
CID 46307670
2-(4-aminophenoxy)-1-(2,5-dimethoxy-4-methylsulfanylphenyl)butan-1-one
CID 46307687
1-(2,5-dimethoxyphenyl)-2-ethoxybutan-1-one
CID 116707667
2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one
CID 82254816
1-(2,5-dimethoxyphenyl)-2,2-dimethoxyethanone
CID 79492414
2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanone
CID 82626892
methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
CID 112508924
(2R)-N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenoxy)butanamide
CID 42082643
methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate
CID 112513730
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2360410
(4-aminophenyl)-(2-methoxy-5-propan-2-yloxyphenyl)methanone
CID 82265572

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one?
The IUPAC name of 2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one (CID 46307671) is 2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one.
What is the SMILES notation for 2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one?
The canonical SMILES for 2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one is CCC(Oc1ccc(N)cc1)C(=O)c1cc(OC)ccc1OC.
What is the InChIKey of 2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one?
The InChIKey is NXXPPFLCHSALLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-4-16(23-13-7-5-12(19)6-8-13)18(20)15-11-14(21-2)9-10-17(15)22-3/h5-11,16H,4,19H2,1-3H3.
What are the key properties of 2-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one?
2-(4-aminophenoxy)-1-(2,5-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-(4-aminophenoxy)-1-(2,5-dimethoxyphenyl)butan-1-one is sourced from PubChem (CID 46307671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).