(2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate

C14H29NO2 — CID 123950745

IUPAC(2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate
SMILESCCC(C)(COC(=O)C(C)NC)CC(C)(C)C
InChIInChI=1S/C14H29NO2/c1-8-14(6,9-13(3,4)5)10-17-12(16)11(2)15-7/h11,15H,8-10H2,1-7H3
InChIKeyQKECMCUFQQABGR-UHFFFAOYSA-N
MW243.39 g/mol
LogP2.99
Rot. Bonds6

About (2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate

(2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate (PubChem CID 123950745) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is (2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate.

Molecular Properties

Compound Name(2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate
PubChem CID123950745
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name(2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate
SMILESCCC(C)(COC(=O)C(C)NC)CC(C)(C)C
InChIInChI=1S/C14H29NO2/c1-8-14(6,9-13(3,4)5)10-17-12(16)11(2)15-7/h11,15H,8-10H2,1-7H3
InChIKeyQKECMCUFQQABGR-UHFFFAOYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-(methylamino)propanoate;hydrochloride
CID 138987649
2,2,4,4-tetramethylpentyl N-[3-[(2-ethyl-2,4,4-trimethylpentoxy)carbonylamino]-2-[(2-methylpropan-2-yl)oxy]propyl]carbamate
CID 135293021
propane;propyl (2S)-2-(methylamino)propanoate
CID 171562611
2,2-dimethylpropyl 3-[3-[[3-(2-ethyl-2,4,4-trimethylpentoxy)-3-oxopropyl]amino]propylamino]propanoate
CID 91191101
amino (2S)-2-(methylamino)propanoate
CID 23546966
[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
CID 89167745
sodium;dodecyl (2S)-2-(methylamino)propanoate;hydride
CID 175427051
2-butoxyethyl 2-(methylamino)propanoate
CID 62638365
[3-methoxycarbonyloxy-2-(methoxycarbonyloxymethyl)-2-methylpropyl] methyl carbonate
CID 118490954
N-methyl-2-(methylamino)-N-(2-methylbutan-2-yl)propanamide
CID 63966379
2,2-dimethylpropyl (2R)-2-aminopropanoate
CID 86662579
[2-[(2-chloroacetyl)oxymethyl]-2-methylbutyl] 2-chloroacetate
CID 123591851

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate?
The IUPAC name of (2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate (CID 123950745) is (2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate.
What is the SMILES notation for (2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate?
The canonical SMILES for (2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate is CCC(C)(COC(=O)C(C)NC)CC(C)(C)C.
What is the InChIKey of (2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate?
The InChIKey is QKECMCUFQQABGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-8-14(6,9-13(3,4)5)10-17-12(16)11(2)15-7/h11,15H,8-10H2,1-7H3.
What are the key properties of (2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate?
(2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate has a molecular weight of 243.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2,4,4-trimethylpentyl) 2-(methylamino)propanoate is sourced from PubChem (CID 123950745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).