methyl 2-(4-methylhexan-2-ylamino)butanoate

C12H25NO2 — CID 115353461

IUPACmethyl 2-(4-methylhexan-2-ylamino)butanoate
SMILESCCC(C)CC(C)NC(CC)C(=O)OC
InChIInChI=1S/C12H25NO2/c1-6-9(3)8-10(4)13-11(7-2)12(14)15-5/h9-11,13H,6-8H2,1-5H3
InChIKeyAVBYJXPQQUFHJZ-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.35
Rot. Bonds7

About methyl 2-(4-methylhexan-2-ylamino)butanoate

methyl 2-(4-methylhexan-2-ylamino)butanoate (PubChem CID 115353461) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is methyl 2-(4-methylhexan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(4-methylhexan-2-ylamino)butanoate
PubChem CID115353461
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Namemethyl 2-(4-methylhexan-2-ylamino)butanoate
SMILESCCC(C)CC(C)NC(CC)C(=O)OC
InChIInChI=1S/C12H25NO2/c1-6-9(3)8-10(4)13-11(7-2)12(14)15-5/h9-11,13H,6-8H2,1-5H3
InChIKeyAVBYJXPQQUFHJZ-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylhexan-2-ylamino)butanoate?
The IUPAC name of methyl 2-(4-methylhexan-2-ylamino)butanoate (CID 115353461) is methyl 2-(4-methylhexan-2-ylamino)butanoate.
What is the SMILES notation for methyl 2-(4-methylhexan-2-ylamino)butanoate?
The canonical SMILES for methyl 2-(4-methylhexan-2-ylamino)butanoate is CCC(C)CC(C)NC(CC)C(=O)OC.
What is the InChIKey of methyl 2-(4-methylhexan-2-ylamino)butanoate?
The InChIKey is AVBYJXPQQUFHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-6-9(3)8-10(4)13-11(7-2)12(14)15-5/h9-11,13H,6-8H2,1-5H3.
What are the key properties of methyl 2-(4-methylhexan-2-ylamino)butanoate?
methyl 2-(4-methylhexan-2-ylamino)butanoate has a molecular weight of 215.34 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylhexan-2-ylamino)butanoate is sourced from PubChem (CID 115353461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).