2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one

C21H27NO3 — CID 22019759

IUPAC2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one
SMILESCOc1ccc(C(=O)C(N)(Cc2ccccc2)C(C)(C)C)cc1OC
InChIInChI=1S/C21H27NO3/c1-20(2,3)21(22,14-15-9-7-6-8-10-15)19(23)16-11-12-17(24-4)18(13-16)25-5/h6-13H,14,22H2,1-5H3
InChIKeyVUJFNDZLJCBHES-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.87
Rot. Bonds6

About 2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one

2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one (PubChem CID 22019759) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one
PubChem CID22019759
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one
SMILESCOc1ccc(C(=O)C(N)(Cc2ccccc2)C(C)(C)C)cc1OC
InChIInChI=1S/C21H27NO3/c1-20(2,3)21(22,14-15-9-7-6-8-10-15)19(23)16-11-12-17(24-4)18(13-16)25-5/h6-13H,14,22H2,1-5H3
InChIKeyVUJFNDZLJCBHES-UHFFFAOYSA-N
XLogP3.87
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(3,4-dimethoxyphenyl)-2,2,3-trimethylbutan-1-one
CID 116573635
2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanone
CID 83951245
(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine
CID 19973000
2-benzyl-1-(3,4-dimethoxyphenyl)-2-morpholin-4-ylbutan-1-one
CID 22623564
1-(3,4-dimethoxyphenyl)-4,4-bis(methylamino)-5-phenylpentan-1-one
CID 155025908
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
3,4-dimethoxybenzoic acid;methanol
CID 144580050
2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride
CID 117067940
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid
CID 117053424
3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline
CID 158690022

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one?
The IUPAC name of 2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one (CID 22019759) is 2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one is COc1ccc(C(=O)C(N)(Cc2ccccc2)C(C)(C)C)cc1OC.
What is the InChIKey of 2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one?
The InChIKey is VUJFNDZLJCBHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-20(2,3)21(22,14-15-9-7-6-8-10-15)19(23)16-11-12-17(24-4)18(13-16)25-5/h6-13H,14,22H2,1-5H3.
What are the key properties of 2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one?
2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one has a molecular weight of 341.45 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 22019759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).