ethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate

C14H21NO3 — CID 60811877

IUPACethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate
SMILESCCOC(=O)CNC(C)CCc1ccc(O)cc1
InChIInChI=1S/C14H21NO3/c1-3-18-14(17)10-15-11(2)4-5-12-6-8-13(16)9-7-12/h6-9,11,15-16H,3-5,10H2,1-2H3
InChIKeyWTKKQFWGCYSJHQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.87
Rot. Bonds7

About ethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate

ethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate (PubChem CID 60811877) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate
PubChem CID60811877
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate
SMILESCCOC(=O)CNC(C)CCc1ccc(O)cc1
InChIInChI=1S/C14H21NO3/c1-3-18-14(17)10-15-11(2)4-5-12-6-8-13(16)9-7-12/h6-9,11,15-16H,3-5,10H2,1-2H3
InChIKeyWTKKQFWGCYSJHQ-UHFFFAOYSA-N
XLogP1.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-hydroxyphenyl)butan-2-ylamino]-N,N-dimethylacetamide
CID 43310878
ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate
CID 114331729
ethyl 3-(4-phenylbutan-2-ylamino)propanoate
CID 24773124
4-[[4-(4-hydroxyphenyl)butan-2-ylamino]methyl]benzamide
CID 119122196
4-[3-[(4-methylphenyl)methylamino]butyl]phenol
CID 43196100
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
4-[3-(3-methylbutylamino)butyl]phenol
CID 43193057
4-[3-(2-methylpentylamino)butyl]phenol
CID 43746652
4-[3-(2,2,3-trimethylbutylamino)butyl]phenol
CID 102673404
3-amino-N-[4-(4-hydroxyphenyl)butan-2-yl]-2-methylpropanamide
CID 55104650
4-[3-(2-hydroxybutylamino)butyl]phenol
CID 113492026
methyl (2S)-2-[4-(4-hydroxyphenyl)butan-2-ylamino]-3-methylbutanoate
CID 43452164

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate (CID 60811877) is ethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate is CCOC(=O)CNC(C)CCc1ccc(O)cc1.
What is the InChIKey of ethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate?
The InChIKey is WTKKQFWGCYSJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-18-14(17)10-15-11(2)4-5-12-6-8-13(16)9-7-12/h6-9,11,15-16H,3-5,10H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate?
ethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate has a molecular weight of 251.33 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate is sourced from PubChem (CID 60811877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).