5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one

C14H21NO — CID 116571386

IUPAC5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
SMILESCc1cccc(CC(=O)CCC(C)(C)N)c1
InChIInChI=1S/C14H21NO/c1-11-5-4-6-12(9-11)10-13(16)7-8-14(2,3)15/h4-6,9H,7-8,10,15H2,1-3H3
InChIKeySVLAVKZTGVJPIN-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.62
Rot. Bonds5

About 5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one

5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one (PubChem CID 116571386) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one.

Molecular Properties

Compound Name5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
PubChem CID116571386
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
SMILESCc1cccc(CC(=O)CCC(C)(C)N)c1
InChIInChI=1S/C14H21NO/c1-11-5-4-6-12(9-11)10-13(16)7-8-14(2,3)15/h4-6,9H,7-8,10,15H2,1-3H3
InChIKeySVLAVKZTGVJPIN-UHFFFAOYSA-N
XLogP2.62
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-5-methyl-1-phenylhexan-2-one
CID 116571213
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
1-tert-butylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65133870
6-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116607590
azanium 2-(3-methylphenyl)acetate
CID 141323779
1-(3-methylphenyl)hept-5-yn-2-one
CID 104803120
4-(2-methylphenyl)-1-(3-methylphenyl)butan-2-one
CID 55067851
4-amino-1-(3-methylphenyl)pentan-2-one
CID 116555932
3-amino-3-ethyl-1-(3-methylphenyl)pentan-2-one
CID 116592724
3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one
CID 130562184
5-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-one
CID 107311350
1-(3-methylphenyl)-4-phenoxybutan-2-one
CID 55023485

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one?
The IUPAC name of 5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one (CID 116571386) is 5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one.
What is the SMILES notation for 5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one?
The canonical SMILES for 5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one is Cc1cccc(CC(=O)CCC(C)(C)N)c1.
What is the InChIKey of 5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one?
The InChIKey is SVLAVKZTGVJPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-11-5-4-6-12(9-11)10-13(16)7-8-14(2,3)15/h4-6,9H,7-8,10,15H2,1-3H3.
What are the key properties of 5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one?
5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one has a molecular weight of 219.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one is sourced from PubChem (CID 116571386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).