1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one

C14H21NO — CID 101046615

IUPAC1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one
SMILESCc1cc(CC(=O)C(C)(C)C)cc(C)c1N
InChIInChI=1S/C14H21NO/c1-9-6-11(7-10(2)13(9)15)8-12(16)14(3,4)5/h6-7H,8,15H2,1-5H3
InChIKeyOZZCTJPPXYSJAE-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.04
Rot. Bonds2

About 1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one

1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one (PubChem CID 101046615) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one
PubChem CID101046615
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one
SMILESCc1cc(CC(=O)C(C)(C)C)cc(C)c1N
InChIInChI=1S/C14H21NO/c1-9-6-11(7-10(2)13(9)15)8-12(16)14(3,4)5/h6-7H,8,15H2,1-5H3
InChIKeyOZZCTJPPXYSJAE-UHFFFAOYSA-N
XLogP3.04
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3,5-dimethylphenyl)propan-2-one
CID 84767449
1-(3,5-dimethylphenyl)-3,3-dimethylbutan-2-one
CID 22558548
1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one
CID 59128716
2-(4-amino-3,5-dimethylphenyl)ethanethioamide
CID 174722251
2-(3,4-diamino-5-methylphenyl)acetic acid
CID 171013665
3-amino-1-(3,4-dimethylphenyl)-3-methylbutan-2-one
CID 116560222
1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
CID 59128725
1-(4-acetylphenyl)-3,3-dimethylbutan-2-one
CID 122675580
4-[(4-amino-3,5-diethylphenyl)methyl]-2-ethyl-6-methylaniline;4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline;4-[(4-amino-3-ethyl-5-methylphenyl)methyl]-2-ethyl-6-methylaniline
CID 158632790
(4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate
CID 162276066
3-(4-amino-3,5-dimethylphenyl)propan-1-ol
CID 22472438
4-amino-1-(3,4-dimethylphenyl)-4-methylpentan-2-one
CID 116581156

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one (CID 101046615) is 1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one is Cc1cc(CC(=O)C(C)(C)C)cc(C)c1N.
What is the InChIKey of 1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one?
The InChIKey is OZZCTJPPXYSJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-9-6-11(7-10(2)13(9)15)8-12(16)14(3,4)5/h6-7H,8,15H2,1-5H3.
What are the key properties of 1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one?
1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one has a molecular weight of 219.33 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dimethylphenyl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 101046615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).