ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate

C16H25NO4 — CID 93090283

IUPACethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC[C@@H](O)CNC(C)C)cc1
InChIInChI=1S/C16H25NO4/c1-4-20-16(19)9-13-5-7-15(8-6-13)21-11-14(18)10-17-12(2)3/h5-8,12,14,17-18H,4,9-11H2,1-3H3/t14-/m0/s1
InChIKeyODIXSDYNGSUACV-AWEZNQCLSA-N
MW295.38 g/mol
LogP1.53
Rot. Bonds9

About ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate

ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate (PubChem CID 93090283) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
PubChem CID93090283
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC[C@@H](O)CNC(C)C)cc1
InChIInChI=1S/C16H25NO4/c1-4-20-16(19)9-13-5-7-15(8-6-13)21-11-14(18)10-17-12(2)3/h5-8,12,14,17-18H,4,9-11H2,1-3H3/t14-/m0/s1
InChIKeyODIXSDYNGSUACV-AWEZNQCLSA-N
XLogP1.53
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
CID 14208878
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
CID 13040903
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
CID 71316422
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787
1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol;ethanol
CID 70528605
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-[4-[2-(2-ethoxyethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 22056552

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate (CID 93090283) is ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate is CCOC(=O)Cc1ccc(OC[C@@H](O)CNC(C)C)cc1.
What is the InChIKey of ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate?
The InChIKey is ODIXSDYNGSUACV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-20-16(19)9-13-5-7-15(8-6-13)21-11-14(18)10-17-12(2)3/h5-8,12,14,17-18H,4,9-11H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate?
ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate has a molecular weight of 295.38 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate is sourced from PubChem (CID 93090283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).