methyl 2-(3,3-dimethylbutylamino)hexanoate

C13H27NO2 — CID 102673049

IUPACmethyl 2-(3,3-dimethylbutylamino)hexanoate
SMILESCCCCC(NCCC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H27NO2/c1-6-7-8-11(12(15)16-5)14-10-9-13(2,3)4/h11,14H,6-10H2,1-5H3
InChIKeyLFJJIWICNFKCDE-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.74
Rot. Bonds7

About methyl 2-(3,3-dimethylbutylamino)hexanoate

methyl 2-(3,3-dimethylbutylamino)hexanoate (PubChem CID 102673049) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is methyl 2-(3,3-dimethylbutylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2-(3,3-dimethylbutylamino)hexanoate
PubChem CID102673049
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namemethyl 2-(3,3-dimethylbutylamino)hexanoate
SMILESCCCCC(NCCC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H27NO2/c1-6-7-8-11(12(15)16-5)14-10-9-13(2,3)4/h11,14H,6-10H2,1-5H3
InChIKeyLFJJIWICNFKCDE-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
methyl 2-(propylamino)octanoate
CID 60795997
methyl 2-(3,3-dimethylbutylamino)-4-oxopentanoate
CID 58171891
methyl 2-[(5-hydroxy-2,2-dimethylpentyl)amino]hexanoate
CID 106149126
methyl 2-[[3-(diethylamino)-3-oxopropyl]amino]hexanoate
CID 103868418
methyl 2-[(2,3-dihydroxy-2-methylpropyl)amino]hexanoate
CID 103255975
methyl 2-[[(E)-pent-3-enyl]amino]hexanoate
CID 103265585
methyl 2-(4-propan-2-yloxybutylamino)hexanoate
CID 114136317
methyl 2-[2-(2-methylpropoxy)ethylamino]hexanoate
CID 103267598
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535
methyl (2S)-2-(propylamino)pentanoate
CID 141145827
methyl 2-(propylamino)pentanoate
CID 60795873

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,3-dimethylbutylamino)hexanoate?
The IUPAC name of methyl 2-(3,3-dimethylbutylamino)hexanoate (CID 102673049) is methyl 2-(3,3-dimethylbutylamino)hexanoate.
What is the SMILES notation for methyl 2-(3,3-dimethylbutylamino)hexanoate?
The canonical SMILES for methyl 2-(3,3-dimethylbutylamino)hexanoate is CCCCC(NCCC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-(3,3-dimethylbutylamino)hexanoate?
The InChIKey is LFJJIWICNFKCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-6-7-8-11(12(15)16-5)14-10-9-13(2,3)4/h11,14H,6-10H2,1-5H3.
What are the key properties of methyl 2-(3,3-dimethylbutylamino)hexanoate?
methyl 2-(3,3-dimethylbutylamino)hexanoate has a molecular weight of 229.36 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,3-dimethylbutylamino)hexanoate is sourced from PubChem (CID 102673049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).