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

C17H27NO3 — CID 115958262

IUPACethyl 2-[2-(2-aminobutyl)-6-methylphenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1c(C)cccc1CC(N)CC
InChIInChI=1S/C17H27NO3/c1-5-14(18)11-13-10-8-9-12(4)16(13)21-15(6-2)17(19)20-7-3/h8-10,14-15H,5-7,11,18H2,1-4H3
InChIKeyDVSWHGAULVMKAL-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.00
Rot. Bonds8

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

ethyl 2-[2-(2-aminobutyl)-6-methylphenoxy]butanoate (PubChem CID 115958262) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 2-[2-(2-aminobutyl)-6-methylphenoxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[2-(2-aminobutyl)-6-methylphenoxy]butanoate
PubChem CID115958262
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nameethyl 2-[2-(2-aminobutyl)-6-methylphenoxy]butanoate
SMILESCCOC(=O)C(CC)Oc1c(C)cccc1CC(N)CC
InChIInChI=1S/C17H27NO3/c1-5-14(18)11-13-10-8-9-12(4)16(13)21-15(6-2)17(19)20-7-3/h8-10,14-15H,5-7,11,18H2,1-4H3
InChIKeyDVSWHGAULVMKAL-UHFFFAOYSA-N
XLogP3.00
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(2-aminopropyl)-6-methylphenoxy]butanoate
CID 115958127
ethyl (2R)-2-(2,6-dimethylphenoxy)butanoate
CID 125470264
ethyl 2-[2-(2-aminoethyl)-6-methylphenoxy]butanoate
CID 112614882
2-[2-(2-aminobutyl)-6-methylphenoxy]-N-cyclopropylpropanamide
CID 115958256
ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]butanoate
CID 64663407
1-[2-(2-ethylbutoxy)-3-methylphenyl]butan-2-amine
CID 112615535
2-[2-(2-aminobutyl)-6-chlorophenoxy]propanamide
CID 112615776
2-[2-(2-aminobutyl)-6-methylphenoxy]-N-cyclopropylacetamide
CID 115958175
2-[2-(2-aminobutyl)phenoxy]butanoic acid
CID 64661989
1-(2-but-3-enoxy-3-methylphenyl)butan-2-amine
CID 112615496
1-[2-[3-(dimethylamino)propoxy]-3-methylphenyl]butan-2-amine
CID 114526345
1-[2-[(2-fluorophenyl)methoxy]-3-methylphenyl]butan-2-amine
CID 115958198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-aminobutyl)-6-methylphenoxy]butanoate?
The IUPAC name of ethyl 2-[2-(2-aminobutyl)-6-methylphenoxy]butanoate (CID 115958262) is ethyl 2-[2-(2-aminobutyl)-6-methylphenoxy]butanoate.
What is the SMILES notation for ethyl 2-[2-(2-aminobutyl)-6-methylphenoxy]butanoate?
The canonical SMILES for ethyl 2-[2-(2-aminobutyl)-6-methylphenoxy]butanoate is CCOC(=O)C(CC)Oc1c(C)cccc1CC(N)CC.
What is the InChIKey of ethyl 2-[2-(2-aminobutyl)-6-methylphenoxy]butanoate?
The InChIKey is DVSWHGAULVMKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-14(18)11-13-10-8-9-12(4)16(13)21-15(6-2)17(19)20-7-3/h8-10,14-15H,5-7,11,18H2,1-4H3.
What are the key properties of ethyl 2-[2-(2-aminobutyl)-6-methylphenoxy]butanoate?
ethyl 2-[2-(2-aminobutyl)-6-methylphenoxy]butanoate has a molecular weight of 293.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-aminobutyl)-6-methylphenoxy]butanoate is sourced from PubChem (CID 115958262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).