methyl 2-(butan-2-ylamino)-2-ethylhexanoate

C13H27NO2 — CID 63953250

IUPACmethyl 2-(butan-2-ylamino)-2-ethylhexanoate
SMILESCCCCC(CC)(NC(C)CC)C(=O)OC
InChIInChI=1S/C13H27NO2/c1-6-9-10-13(8-3,12(15)16-5)14-11(4)7-2/h11,14H,6-10H2,1-5H3
InChIKeyOJYISCFYWMWJLE-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.89
Rot. Bonds8

About methyl 2-(butan-2-ylamino)-2-ethylhexanoate

methyl 2-(butan-2-ylamino)-2-ethylhexanoate (PubChem CID 63953250) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is methyl 2-(butan-2-ylamino)-2-ethylhexanoate.

Molecular Properties

Compound Namemethyl 2-(butan-2-ylamino)-2-ethylhexanoate
PubChem CID63953250
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namemethyl 2-(butan-2-ylamino)-2-ethylhexanoate
SMILESCCCCC(CC)(NC(C)CC)C(=O)OC
InChIInChI=1S/C13H27NO2/c1-6-9-10-13(8-3,12(15)16-5)14-11(4)7-2/h11,14H,6-10H2,1-5H3
InChIKeyOJYISCFYWMWJLE-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(butan-2-ylamino)-2-methylheptanoate
CID 80557745
methyl 2-(cyclohexylamino)-2-ethylhexanoate
CID 63952854
5-butylnonan-5-yl methyl carbonate
CID 141441033
methyl 2-amino-2-butylhexanoate;hydrochloride
CID 162216697
methyl 2-ethyl-2-(4-methoxyanilino)hexanoate
CID 63952851
methyl 2-ethyl-2-(4-fluoroanilino)hexanoate
CID 63953657
ethyl 2-(butan-2-ylamino)-2-methylheptanoate
CID 80557803
λ2-stannane;methyl 2,2-dibutylhexanoate
CID 174859558
2-ethyl-2-(heptan-2-ylamino)butanoic acid
CID 114996703
methyl 2-methoxy-2-methylhexanoate
CID 91619299
methyl 2-butyl-2-(hydroxymethyl)hexanoate
CID 175319412
methyl (2R)-2-amino-2-methylhexanoate
CID 155453684

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butan-2-ylamino)-2-ethylhexanoate?
The IUPAC name of methyl 2-(butan-2-ylamino)-2-ethylhexanoate (CID 63953250) is methyl 2-(butan-2-ylamino)-2-ethylhexanoate.
What is the SMILES notation for methyl 2-(butan-2-ylamino)-2-ethylhexanoate?
The canonical SMILES for methyl 2-(butan-2-ylamino)-2-ethylhexanoate is CCCCC(CC)(NC(C)CC)C(=O)OC.
What is the InChIKey of methyl 2-(butan-2-ylamino)-2-ethylhexanoate?
The InChIKey is OJYISCFYWMWJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-6-9-10-13(8-3,12(15)16-5)14-11(4)7-2/h11,14H,6-10H2,1-5H3.
What are the key properties of methyl 2-(butan-2-ylamino)-2-ethylhexanoate?
methyl 2-(butan-2-ylamino)-2-ethylhexanoate has a molecular weight of 229.36 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butan-2-ylamino)-2-ethylhexanoate is sourced from PubChem (CID 63953250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).