ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate

C16H25NO3 — CID 64669104

IUPACethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1cccc(CNC(C)C)c1
InChIInChI=1S/C16H25NO3/c1-5-15(16(18)19-6-2)20-14-9-7-8-13(10-14)11-17-12(3)4/h7-10,12,15,17H,5-6,11H2,1-4H3
InChIKeyXADDYKVYOPDWDG-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.91
Rot. Bonds8

About ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate

ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate (PubChem CID 64669104) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate
PubChem CID64669104
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1cccc(CNC(C)C)c1
InChIInChI=1S/C16H25NO3/c1-5-15(16(18)19-6-2)20-14-9-7-8-13(10-14)11-17-12(3)4/h7-10,12,15,17H,5-6,11H2,1-4H3
InChIKeyXADDYKVYOPDWDG-UHFFFAOYSA-N
XLogP2.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64669301
2-[3-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83038303
ethyl 2-[(3-propan-2-yloxyphenyl)methylamino]propanoate
CID 61498264
ethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate
CID 78996836
ethyl (2S)-2-(3-bromophenoxy)butanoate
CID 40628551
ethyl 2-(3-ethylphenoxy)pentanoate
CID 83038247
ethyl 2-(3-tert-butylphenoxy)butanoate
CID 63001634
ethyl 2-(3-carbamoylphenoxy)butanoate
CID 64662255
ethyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 114319582
2-[3-(ethylaminomethyl)phenoxy]butanoic acid
CID 64668910
N-butan-2-yl-2-[3-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 43278475
N-[[3-(3-ethylphenoxy)phenyl]methyl]propan-2-amine
CID 63943086

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate?
The IUPAC name of ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate (CID 64669104) is ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate?
The canonical SMILES for ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate is CCOC(=O)C(CC)Oc1cccc(CNC(C)C)c1.
What is the InChIKey of ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate?
The InChIKey is XADDYKVYOPDWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-15(16(18)19-6-2)20-14-9-7-8-13(10-14)11-17-12(3)4/h7-10,12,15,17H,5-6,11H2,1-4H3.
What are the key properties of ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate?
ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate has a molecular weight of 279.38 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoate is sourced from PubChem (CID 64669104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).