methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate

C17H27NO3 — CID 79621644

IUPACmethyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate
SMILESCCC(N)Cc1cc(C)ccc1OCC(C)(C)C(=O)OC
InChIInChI=1S/C17H27NO3/c1-6-14(18)10-13-9-12(2)7-8-15(13)21-11-17(3,4)16(19)20-5/h7-9,14H,6,10-11,18H2,1-5H3
InChIKeyAUOUZARQSHKTAK-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.85
Rot. Bonds7

About methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate

methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate (PubChem CID 79621644) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate
PubChem CID79621644
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate
SMILESCCC(N)Cc1cc(C)ccc1OCC(C)(C)C(=O)OC
InChIInChI=1S/C17H27NO3/c1-6-14(18)10-13-9-12(2)7-8-15(13)21-11-17(3,4)16(19)20-5/h7-9,14H,6,10-11,18H2,1-5H3
InChIKeyAUOUZARQSHKTAK-UHFFFAOYSA-N
XLogP2.85
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate
CID 79620900
2-[2-(2-aminobutyl)-4-methylphenoxy]-N-butylacetamide
CID 63326256
1-(2-methoxy-5-methylphenyl)butan-2-amine;hydrochloride
CID 170889680
1-[2-(4-methoxybutoxy)-5-methylphenyl]butan-2-amine
CID 104648841
methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate
CID 79621529
methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate
CID 79620949
ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate
CID 63326295
ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]butanoate
CID 64663407
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455
3-[2-(2-aminobutyl)-4-methylphenoxy]-N-cyclopropylpropanamide
CID 63326041
methyl 3-[2-(2-aminopropyl)phenoxy]-2,2-dimethylpropanoate
CID 79621575
methyl 3-[[6-(2-aminobutyl)-3-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 79796345

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate (CID 79621644) is methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate is CCC(N)Cc1cc(C)ccc1OCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate?
The InChIKey is AUOUZARQSHKTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-6-14(18)10-13-9-12(2)7-8-15(13)21-11-17(3,4)16(19)20-5/h7-9,14H,6,10-11,18H2,1-5H3.
What are the key properties of methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate?
methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate has a molecular weight of 293.41 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 79621644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).