3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride

C19H26Cl2N2O4 — CID 67619593

IUPAC3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride
SMILESCOc1cc(C(=O)CC(N)Cc2ccc(N)cc2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C19H24N2O4.2ClH/c1-23-17-9-13(10-18(24-2)19(17)25-3)16(22)11-15(21)8-12-4-6-14(20)7-5-12;;/h4-7,9-10,15H,8,11,20-21H2,1-3H3;2*1H
InChIKeyXCZASTSRRQFBTJ-UHFFFAOYSA-N
MW417.33 g/mol
LogP3.28
Rot. Bonds8

About 3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride

3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride (PubChem CID 67619593) has the molecular formula C19H26Cl2N2O4 and a molecular weight of 417.33 g/mol. Its IUPAC name is 3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride
PubChem CID67619593
Molecular FormulaC19H26Cl2N2O4
Molecular Weight417.33 g/mol
Exact Mass416.13
IUPAC Name3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride
SMILESCOc1cc(C(=O)CC(N)Cc2ccc(N)cc2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C19H24N2O4.2ClH/c1-23-17-9-13(10-18(24-2)19(17)25-3)16(22)11-15(21)8-12-4-6-14(20)7-5-12;;/h4-7,9-10,15H,8,11,20-21H2,1-3H3;2*1H
InChIKeyXCZASTSRRQFBTJ-UHFFFAOYSA-N
XLogP3.28
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-amino-4-pyridin-2-yl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 67619578
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 83955719
6-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)hexanamide;hydrochloride
CID 67699495
3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-one
CID 112629850
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026
2-(4-aminophenyl)-N-methyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 119801988
2-(1-phenylpropan-2-ylamino)-1-(3,4,5-trimethoxyphenyl)ethanone;hydrobromide
CID 138398701
ethyl 2-amino-3-[4-(3,4,5-trimethoxyphenyl)phenyl]propanoate
CID 170885824
4-[(3,4,5-trimethoxyphenyl)methoxy]aniline
CID 19626867
2-amino-3-(3,4,5-trimethoxyphenyl)propanamide
CID 116850909

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride?
The IUPAC name of 3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride (CID 67619593) is 3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride is COc1cc(C(=O)CC(N)Cc2ccc(N)cc2)cc(OC)c1OC.Cl.Cl.
What is the InChIKey of 3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride?
The InChIKey is XCZASTSRRQFBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4.2ClH/c1-23-17-9-13(10-18(24-2)19(17)25-3)16(22)11-15(21)8-12-4-6-14(20)7-5-12;;/h4-7,9-10,15H,8,11,20-21H2,1-3H3;2*1H.
What are the key properties of 3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride?
3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride has a molecular weight of 417.33 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride is sourced from PubChem (CID 67619593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).