methyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate

C12H25NO3 — CID 66096228

IUPACmethyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate
SMILESCOC(=O)CC(C)(CC(C)(C)OC)C(C)N
InChIInChI=1S/C12H25NO3/c1-9(13)12(4,7-10(14)15-5)8-11(2,3)16-6/h9H,7-8,13H2,1-6H3
InChIKeyGADGVKNTPANUTD-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.72
Rot. Bonds6

About methyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate

methyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate (PubChem CID 66096228) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is methyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate
PubChem CID66096228
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Namemethyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate
SMILESCOC(=O)CC(C)(CC(C)(C)OC)C(C)N
InChIInChI=1S/C12H25NO3/c1-9(13)12(4,7-10(14)15-5)8-11(2,3)16-6/h9H,7-8,13H2,1-6H3
InChIKeyGADGVKNTPANUTD-UHFFFAOYSA-N
XLogP1.72
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(aminomethyl)-3,4-dimethylhexanoate
CID 66096199
methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate
CID 89027208
methyl 4-amino-3-cyclopropyl-3-ethylpentanoate
CID 66098958
methyl 4-methoxy-2,4-dimethylpentanoate
CID 22982800
methyl 3-amino-3-chlorobutanoate
CID 174994558
trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate
CID 12898019
4-methoxy-2,4-dimethyl-2-(propan-2-ylamino)pentanamide
CID 60788184
methyl 3-(2-aminopropan-2-yl)-5-methoxy-5-methylhexanoate
CID 106676539
3-methoxy-3-methyl-N-propan-2-ylbutanamide
CID 103020990
methyl 4-amino-3-methyl-3-(2-methylphenyl)pentanoate
CID 66096855
dimethyl 2-(1-aminoethyl)-2-methylpropanedioate
CID 154853473
N,3-dimethoxy-3-methylbutanamide
CID 103021007

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate?
The IUPAC name of methyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate (CID 66096228) is methyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate.
What is the SMILES notation for methyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate?
The canonical SMILES for methyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate is COC(=O)CC(C)(CC(C)(C)OC)C(C)N.
What is the InChIKey of methyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate?
The InChIKey is GADGVKNTPANUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-9(13)12(4,7-10(14)15-5)8-11(2,3)16-6/h9H,7-8,13H2,1-6H3.
What are the key properties of methyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate?
methyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate has a molecular weight of 231.34 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate is sourced from PubChem (CID 66096228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).