(3S,4R)-3-amino-1-(2-ethylphenyl)-4,5-dimethylhexan-2-one

C16H25NO — CID 90335969

IUPAC(3S,4R)-3-amino-1-(2-ethylphenyl)-4,5-dimethylhexan-2-one
SMILESCCc1ccccc1CC(=O)[C@@H](N)[C@H](C)C(C)C
InChIInChI=1S/C16H25NO/c1-5-13-8-6-7-9-14(13)10-15(18)16(17)12(4)11(2)3/h6-9,11-12,16H,5,10,17H2,1-4H3/t12-,16+/m1/s1
InChIKeyCECNPHOHFCEUHU-WBMJQRKESA-N
MW247.38 g/mol
LogP2.98
Rot. Bonds6

About (3S,4R)-3-amino-1-(2-ethylphenyl)-4,5-dimethylhexan-2-one

(3S,4R)-3-amino-1-(2-ethylphenyl)-4,5-dimethylhexan-2-one (PubChem CID 90335969) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (3S,4R)-3-amino-1-(2-ethylphenyl)-4,5-dimethylhexan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-amino-1-(2-ethylphenyl)-4,5-dimethylhexan-2-one
PubChem CID90335969
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(3S,4R)-3-amino-1-(2-ethylphenyl)-4,5-dimethylhexan-2-one
SMILESCCc1ccccc1CC(=O)[C@@H](N)[C@H](C)C(C)C
InChIInChI=1S/C16H25NO/c1-5-13-8-6-7-9-14(13)10-15(18)16(17)12(4)11(2)3/h6-9,11-12,16H,5,10,17H2,1-4H3/t12-,16+/m1/s1
InChIKeyCECNPHOHFCEUHU-WBMJQRKESA-N
XLogP2.98
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethylphenyl)-3-methylbutan-2-one
CID 20612116
carbonic acid;1,2-diethylbenzene
CID 89388803
3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one
CID 116549114
azane;2-(2-ethylphenyl)acetic acid
CID 70384426
3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one
CID 138721805
(3S)-3-amino-4-(2-ethylphenyl)butan-2-one
CID 177035778
2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride
CID 67720112
1,2-diethylbenzene;hydrobromide
CID 174973685
1-(2-ethylphenyl)-2-methylpropan-1-amine
CID 55283279
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
(3S)-3-amino-1-[2-(aminomethyl)phenyl]-4-methoxybutan-2-one
CID 91665904
2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid
CID 81318494

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-1-(2-ethylphenyl)-4,5-dimethylhexan-2-one?
The IUPAC name of (3S,4R)-3-amino-1-(2-ethylphenyl)-4,5-dimethylhexan-2-one (CID 90335969) is (3S,4R)-3-amino-1-(2-ethylphenyl)-4,5-dimethylhexan-2-one.
What is the SMILES notation for (3S,4R)-3-amino-1-(2-ethylphenyl)-4,5-dimethylhexan-2-one?
The canonical SMILES for (3S,4R)-3-amino-1-(2-ethylphenyl)-4,5-dimethylhexan-2-one is CCc1ccccc1CC(=O)[C@@H](N)[C@H](C)C(C)C.
What is the InChIKey of (3S,4R)-3-amino-1-(2-ethylphenyl)-4,5-dimethylhexan-2-one?
The InChIKey is CECNPHOHFCEUHU-WBMJQRKESA-N. The full InChI is InChI=1S/C16H25NO/c1-5-13-8-6-7-9-14(13)10-15(18)16(17)12(4)11(2)3/h6-9,11-12,16H,5,10,17H2,1-4H3/t12-,16+/m1/s1.
What are the key properties of (3S,4R)-3-amino-1-(2-ethylphenyl)-4,5-dimethylhexan-2-one?
(3S,4R)-3-amino-1-(2-ethylphenyl)-4,5-dimethylhexan-2-one has a molecular weight of 247.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-1-(2-ethylphenyl)-4,5-dimethylhexan-2-one is sourced from PubChem (CID 90335969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).