3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one

C16H25NO — CID 116614648

IUPAC3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one
SMILESCc1ccc(C(=O)CC(N)CC(C)(C)C)cc1C
InChIInChI=1S/C16H25NO/c1-11-6-7-13(8-12(11)2)15(18)9-14(17)10-16(3,4)5/h6-8,14H,9-10,17H2,1-5H3
InChIKeyWJWUWLWXGSKEDL-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.64
Rot. Bonds4

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

3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one (PubChem CID 116614648) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one
PubChem CID116614648
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one
SMILESCc1ccc(C(=O)CC(N)CC(C)(C)C)cc1C
InChIInChI=1S/C16H25NO/c1-11-6-7-13(8-12(11)2)15(18)9-14(17)10-16(3,4)5/h6-8,14H,9-10,17H2,1-5H3
InChIKeyWJWUWLWXGSKEDL-UHFFFAOYSA-N
XLogP3.64
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-5,5-dimethyl-1-(4-methylphenyl)hexan-1-one
CID 116614561
3-amino-5,5-dimethyl-1-naphthalen-2-ylhexan-1-one
CID 116614651
3-amino-5,5-dimethyl-1-(4-propan-2-yloxyphenyl)hexan-1-one
CID 116614614
3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one
CID 107515023
3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one
CID 116614674
3-amino-5,5-dimethyl-1-(5-methyl-3-pyridinyl)hexan-1-one
CID 116614669
1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one
CID 146010754
1-(3,4-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]selanylethanone
CID 135086680
3-amino-1-(2-amino-4-methyl-3-pyridinyl)-5,5-dimethylhexan-1-one
CID 116614579
1-(3,4-dimethylphenyl)but-3-yn-1-one
CID 114962056
2-(tert-butylamino)-1-(3,4-dimethylphenyl)ethanone
CID 82101251
1-(3,4-dimethylphenyl)-2-sulfanylethanone
CID 82125292

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one?
The IUPAC name of 3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one (CID 116614648) is 3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one is Cc1ccc(C(=O)CC(N)CC(C)(C)C)cc1C.
What is the InChIKey of 3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one?
The InChIKey is WJWUWLWXGSKEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-11-6-7-13(8-12(11)2)15(18)9-14(17)10-16(3,4)5/h6-8,14H,9-10,17H2,1-5H3.
What are the key properties of 3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one?
3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one has a molecular weight of 247.38 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 116614648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).