3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one

C18H29NO2 — CID 161370399

IUPAC3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one
SMILESCC(=O)C(C)Cc1ccccc1.CC(=O)C(N)CC(C)C
InChIInChI=1S/C11H14O.C7H15NO/c1-9(10(2)12)8-11-6-4-3-5-7-11;1-5(2)4-7(8)6(3)9/h3-7,9H,8H2,1-2H3;5,7H,4,8H2,1-3H3
InChIKeyVQJRPKSTXBEZCM-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.40
Rot. Bonds6

About 3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one

3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one (PubChem CID 161370399) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one.

Molecular Properties

Compound Name3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one
PubChem CID161370399
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one
SMILESCC(=O)C(C)Cc1ccccc1.CC(=O)C(N)CC(C)C
InChIInChI=1S/C11H14O.C7H15NO/c1-9(10(2)12)8-11-6-4-3-5-7-11;1-5(2)4-7(8)6(3)9/h3-7,9H,8H2,1-2H3;5,7H,4,8H2,1-3H3
InChIKeyVQJRPKSTXBEZCM-UHFFFAOYSA-N
XLogP3.40
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 22323802
(2S)-2-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid;(2S)-2-amino-4-methylpentanoic acid
CID 67608123
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
2-aminoacetic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid)
CID 67055229
(2S)-2-amino-3-phenylpropanoic acid;1,1'-biphenyl
CID 67133421
2-amino-3-phenylpropanoic acid;azane
CID 174393642

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one?
The IUPAC name of 3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one (CID 161370399) is 3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one.
What is the SMILES notation for 3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one?
The canonical SMILES for 3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one is CC(=O)C(C)Cc1ccccc1.CC(=O)C(N)CC(C)C.
What is the InChIKey of 3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one?
The InChIKey is VQJRPKSTXBEZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C7H15NO/c1-9(10(2)12)8-11-6-4-3-5-7-11;1-5(2)4-7(8)6(3)9/h3-7,9H,8H2,1-2H3;5,7H,4,8H2,1-3H3.
What are the key properties of 3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one?
3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one has a molecular weight of 291.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one is sourced from PubChem (CID 161370399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).