3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate

C13H27NO2 — CID 138567163

IUPAC3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate
SMILESCCC(C)(C(=O)OCCCNC)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-7-13(5,12(2,3)4)11(15)16-10-8-9-14-6/h14H,7-10H2,1-6H3
InChIKeyUAAVMFIIZIEFPV-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.60
Rot. Bonds6

About 3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate

3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate (PubChem CID 138567163) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate
PubChem CID138567163
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate
SMILESCCC(C)(C(=O)OCCCNC)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-7-13(5,12(2,3)4)11(15)16-10-8-9-14-6/h14H,7-10H2,1-6H3
InChIKeyUAAVMFIIZIEFPV-UHFFFAOYSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-ethyl-2,3,3-trimethylpentanoate
CID 166864152
3,3,3-trifluoropropyl 2-ethyl-2,3,3-trimethylbutanoate
CID 146204225
2-isocyanatoethyl 2-ethyl-2,3,3-trimethylbutanoate
CID 163791335
3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118348646
pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59126240
5-amino-5-methyl-1-(methylamino)heptan-4-one
CID 145095756
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87451205
bis[6-(methylamino)hexyl] 3-hydroxy-3-methylpentanedioate
CID 174279824
butyl 2,2,3,3-tetramethylbutanoate;ethane
CID 144536204
4-(methylamino)butyl 2-chloroacetate
CID 161447305
(4-butoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87359088
butyl 6-(methylamino)hexanoate
CID 14437323

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate?
The IUPAC name of 3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate (CID 138567163) is 3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate.
What is the SMILES notation for 3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate?
The canonical SMILES for 3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate is CCC(C)(C(=O)OCCCNC)C(C)(C)C.
What is the InChIKey of 3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate?
The InChIKey is UAAVMFIIZIEFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-7-13(5,12(2,3)4)11(15)16-10-8-9-14-6/h14H,7-10H2,1-6H3.
What are the key properties of 3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate?
3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate has a molecular weight of 229.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate is sourced from PubChem (CID 138567163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).