ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylacetate

C17H27NO3 — CID 103952051

IUPACethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylacetate
SMILESCCOC(=O)C(NCC(O)CC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H27NO3/c1-5-21-16(20)15(13-9-7-6-8-10-13)18-12-14(19)11-17(2,3)4/h6-10,14-15,18-19H,5,11-12H2,1-4H3
InChIKeyPYXGJUNORFETCP-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.68
Rot. Bonds7

About ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylacetate

ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylacetate (PubChem CID 103952051) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylacetate
PubChem CID103952051
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nameethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylacetate
SMILESCCOC(=O)C(NCC(O)CC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H27NO3/c1-5-21-16(20)15(13-9-7-6-8-10-13)18-12-14(19)11-17(2,3)4/h6-10,14-15,18-19H,5,11-12H2,1-4H3
InChIKeyPYXGJUNORFETCP-UHFFFAOYSA-N
XLogP2.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2-hydroxy-2-methylpentyl)amino]-2-phenylacetate
CID 103952035
ethyl 2-[(2-hydroxy-2-methylpropyl)amino]-2-phenylacetate
CID 113357564
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-2-phenylacetate
CID 15850589
ethyl 2-phenyl-2-(2,4,4-trimethylpentan-2-ylamino)acetate
CID 103601305
4,4-dimethyl-1-(1-phenylethylamino)pentan-2-ol
CID 103717042
ethyl 2-phenyl-2-(3,3,3-trifluoropropylamino)acetate
CID 113245783
ethyl (2R)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetate
CID 178178540
4,4-dimethyl-1-[(2-methyl-1-phenylpropyl)amino]pentan-2-ol
CID 103910841
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 2-(3-methoxypropylamino)-2-phenylacetate
CID 103600852
ethyl 2-(5-hydroxypentylamino)-2-phenylacetate
CID 107318255
ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
CID 102489983

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylacetate?
The IUPAC name of ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylacetate (CID 103952051) is ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylacetate?
The canonical SMILES for ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylacetate is CCOC(=O)C(NCC(O)CC(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylacetate?
The InChIKey is PYXGJUNORFETCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-21-16(20)15(13-9-7-6-8-10-13)18-12-14(19)11-17(2,3)4/h6-10,14-15,18-19H,5,11-12H2,1-4H3.
What are the key properties of ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylacetate?
ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylacetate has a molecular weight of 293.41 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-phenylacetate is sourced from PubChem (CID 103952051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).