amino 2,3-dimethyl-4-phenylhexanoate

C14H21NO2 — CID 58946320

IUPACamino 2,3-dimethyl-4-phenylhexanoate
SMILESCCC(c1ccccc1)C(C)C(C)C(=O)ON
InChIInChI=1S/C14H21NO2/c1-4-13(12-8-6-5-7-9-12)10(2)11(3)14(16)17-15/h5-11,13H,4,15H2,1-3H3
InChIKeyORUJUPAXFYNFNY-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.87
Rot. Bonds5

About amino 2,3-dimethyl-4-phenylhexanoate

amino 2,3-dimethyl-4-phenylhexanoate (PubChem CID 58946320) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is amino 2,3-dimethyl-4-phenylhexanoate.

Molecular Properties

Compound Nameamino 2,3-dimethyl-4-phenylhexanoate
PubChem CID58946320
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameamino 2,3-dimethyl-4-phenylhexanoate
SMILESCCC(c1ccccc1)C(C)C(C)C(=O)ON
InChIInChI=1S/C14H21NO2/c1-4-13(12-8-6-5-7-9-12)10(2)11(3)14(16)17-15/h5-11,13H,4,15H2,1-3H3
InChIKeyORUJUPAXFYNFNY-UHFFFAOYSA-N
XLogP2.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino 2-phenylbutanoate
CID 21430295
3-phenylpentan-2-yl carbamate
CID 70616482
ethyl 2-hydroxy-3-phenylpentanoate
CID 66289618
2-ethyl-3-phenylpentanamide
CID 59893710
(2S)-3-phenylpentan-2-ol
CID 45048673
dibutyl 2-methyl-3-(1-phenylpropyl)butanedioate
CID 18344467
3,4-diphenylhexanoic acid
CID 153127747
ethyl (2S)-2-phenylpropanoate
CID 7204861
3-methyl-5-phenylheptan-4-amine
CID 105017445
2-methyl-1-oxo-6-phenyl-1-phenylmethoxyoctane-2,3,4-tricarboxylic acid
CID 58764588
[(2S)-1,1-diphenylbutan-2-yl]benzene
CID 101326862
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279

Frequently Asked Questions

What is the IUPAC name of amino 2,3-dimethyl-4-phenylhexanoate?
The IUPAC name of amino 2,3-dimethyl-4-phenylhexanoate (CID 58946320) is amino 2,3-dimethyl-4-phenylhexanoate.
What is the SMILES notation for amino 2,3-dimethyl-4-phenylhexanoate?
The canonical SMILES for amino 2,3-dimethyl-4-phenylhexanoate is CCC(c1ccccc1)C(C)C(C)C(=O)ON.
What is the InChIKey of amino 2,3-dimethyl-4-phenylhexanoate?
The InChIKey is ORUJUPAXFYNFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-13(12-8-6-5-7-9-12)10(2)11(3)14(16)17-15/h5-11,13H,4,15H2,1-3H3.
What are the key properties of amino 2,3-dimethyl-4-phenylhexanoate?
amino 2,3-dimethyl-4-phenylhexanoate has a molecular weight of 235.33 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2,3-dimethyl-4-phenylhexanoate is sourced from PubChem (CID 58946320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).