ethyl 2-[2-(2-aminopropyl)-6-methylphenoxy]butanoate

C16H25NO3 — CID 115958127

IUPACethyl 2-[2-(2-aminopropyl)-6-methylphenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1c(C)cccc1CC(C)N
InChIInChI=1S/C16H25NO3/c1-5-14(16(18)19-6-2)20-15-11(3)8-7-9-13(15)10-12(4)17/h7-9,12,14H,5-6,10,17H2,1-4H3
InChIKeyHHVUVDQLUOOTRH-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.61
Rot. Bonds7

About ethyl 2-[2-(2-aminopropyl)-6-methylphenoxy]butanoate

ethyl 2-[2-(2-aminopropyl)-6-methylphenoxy]butanoate (PubChem CID 115958127) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 2-[2-(2-aminopropyl)-6-methylphenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[2-(2-aminopropyl)-6-methylphenoxy]butanoate
PubChem CID115958127
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl 2-[2-(2-aminopropyl)-6-methylphenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1c(C)cccc1CC(C)N
InChIInChI=1S/C16H25NO3/c1-5-14(16(18)19-6-2)20-15-11(3)8-7-9-13(15)10-12(4)17/h7-9,12,14H,5-6,10,17H2,1-4H3
InChIKeyHHVUVDQLUOOTRH-UHFFFAOYSA-N
XLogP2.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(2-aminobutyl)-6-methylphenoxy]butanoate
CID 115958262
ethyl (2R)-2-(2,6-dimethylphenoxy)butanoate
CID 125470264
ethyl 2-[2-(2-aminoethyl)-6-methylphenoxy]butanoate
CID 112614882
1-(3-methyl-2-pentan-2-yloxyphenyl)propan-2-amine
CID 107885578
1-(2-methoxy-3-methylphenyl)propan-2-amine
CID 3029797
ethyl 2-[2-(2-aminopropyl)phenoxy]pentanoate
CID 83049068
2-[2-(2-aminopropyl)-6-methylphenoxy]-N-(2-methoxyethyl)propanamide
CID 115958032
1-(3-methyl-2-pentoxyphenyl)propan-2-amine
CID 112615361
3-[2-(2-aminopropyl)-6-methylphenoxy]-2-methylpropanamide
CID 112615431
ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate
CID 64662197
ethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate
CID 78996836
2-[2-(2-aminobutyl)-6-methylphenoxy]-N-cyclopropylpropanamide
CID 115958256

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-aminopropyl)-6-methylphenoxy]butanoate?
The IUPAC name of ethyl 2-[2-(2-aminopropyl)-6-methylphenoxy]butanoate (CID 115958127) is ethyl 2-[2-(2-aminopropyl)-6-methylphenoxy]butanoate.
What is the SMILES notation for ethyl 2-[2-(2-aminopropyl)-6-methylphenoxy]butanoate?
The canonical SMILES for ethyl 2-[2-(2-aminopropyl)-6-methylphenoxy]butanoate is CCOC(=O)C(CC)Oc1c(C)cccc1CC(C)N.
What is the InChIKey of ethyl 2-[2-(2-aminopropyl)-6-methylphenoxy]butanoate?
The InChIKey is HHVUVDQLUOOTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-14(16(18)19-6-2)20-15-11(3)8-7-9-13(15)10-12(4)17/h7-9,12,14H,5-6,10,17H2,1-4H3.
What are the key properties of ethyl 2-[2-(2-aminopropyl)-6-methylphenoxy]butanoate?
ethyl 2-[2-(2-aminopropyl)-6-methylphenoxy]butanoate has a molecular weight of 279.38 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-aminopropyl)-6-methylphenoxy]butanoate is sourced from PubChem (CID 115958127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).