2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate

C14H29NO2 — CID 90710467

IUPAC2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate
SMILESCCCCCN(C)CCOC(=O)C(C)(C)CC
InChIInChI=1S/C14H29NO2/c1-6-8-9-10-15(5)11-12-17-13(16)14(3,4)7-2/h6-12H2,1-5H3
InChIKeyJGUVSAKKYZEHJB-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.09
Rot. Bonds9

About 2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate

2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate (PubChem CID 90710467) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is 2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate
PubChem CID90710467
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate
SMILESCCCCCN(C)CCOC(=O)C(C)(C)CC
InChIInChI=1S/C14H29NO2/c1-6-8-9-10-15(5)11-12-17-13(16)14(3,4)7-2/h6-12H2,1-5H3
InChIKeyJGUVSAKKYZEHJB-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(octyl)amino]ethyl 2,2-dimethylheptanoate
CID 170351919
pentyl 2,2-dimethylbutanoate
CID 59940538
tridecyl 2,2-dimethylbutanoate
CID 59651442
4-(dimethylamino)butyl 2,2-dimethylbutanoate
CID 58545338
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate
CID 102025529
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 91600817
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
2-[methyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]amino]ethyl 2,2,3,3-tetramethylbutanoate
CID 20759309
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate (CID 90710467) is 2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate is CCCCCN(C)CCOC(=O)C(C)(C)CC.
What is the InChIKey of 2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate?
The InChIKey is JGUVSAKKYZEHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-6-8-9-10-15(5)11-12-17-13(16)14(3,4)7-2/h6-12H2,1-5H3.
What are the key properties of 2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate?
2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate has a molecular weight of 243.39 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pentyl)amino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 90710467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).