(dimethylamino)methyl 2,2-dimethylbutanoate;(dimethylamino)methyl 2-methylbutanoate;N,N,2,2-tetramethylbutanamide;N,N,2-trimethylbutanamide

C32H68N4O6 — CID 91448089

IUPAC(dimethylamino)methyl 2,2-dimethylbutanoate;(dimethylamino)methyl 2-methylbutanoate;N,N,2,2-tetramethylbutanamide;N,N,2-trimethylbutanamide
SMILESCCC(C)(C)C(=O)N(C)C.CCC(C)(C)C(=O)OCN(C)C.CCC(C)C(=O)N(C)C.CCC(C)C(=O)OCN(C)C
InChIInChI=1S/C9H19NO2.C8H17NO2.C8H17NO.C7H15NO/c1-6-9(2,3)8(11)12-7-10(4)5;1-5-7(2)8(10)11-6-9(3)4;1-6-8(2,3)7(10)9(4)5;1-5-6(2)7(9)8(3)4/h6-7H2,1-5H3;7H,5-6H2,1-4H3;6H2,1-5H3;6H,5H2,1-4H3
InChIKeyQEMXXNJYLPMJGV-UHFFFAOYSA-N
MW604.92 g/mol
LogP5.21
Rot. Bonds12

About (dimethylamino)methyl 2,2-dimethylbutanoate;(dimethylamino)methyl 2-methylbutanoate;N,N,2,2-tetramethylbutanamide;N,N,2-trimethylbutanamide

(dimethylamino)methyl 2,2-dimethylbutanoate;(dimethylamino)methyl 2-methylbutanoate;N,N,2,2-tetramethylbutanamide;N,N,2-trimethylbutanamide (PubChem CID 91448089) has the molecular formula C32H68N4O6 and a molecular weight of 604.92 g/mol. Its IUPAC name is (dimethylamino)methyl 2,2-dimethylbutanoate;(dimethylamino)methyl 2-methylbutanoate;N,N,2,2-tetramethylbutanamide;N,N,2-trimethylbutanamide.

Molecular Properties

Compound Name(dimethylamino)methyl 2,2-dimethylbutanoate;(dimethylamino)methyl 2-methylbutanoate;N,N,2,2-tetramethylbutanamide;N,N,2-trimethylbutanamide
PubChem CID91448089
Molecular FormulaC32H68N4O6
Molecular Weight604.92 g/mol
Exact Mass604.51
IUPAC Name(dimethylamino)methyl 2,2-dimethylbutanoate;(dimethylamino)methyl 2-methylbutanoate;N,N,2,2-tetramethylbutanamide;N,N,2-trimethylbutanamide
SMILESCCC(C)(C)C(=O)N(C)C.CCC(C)(C)C(=O)OCN(C)C.CCC(C)C(=O)N(C)C.CCC(C)C(=O)OCN(C)C
InChIInChI=1S/C9H19NO2.C8H17NO2.C8H17NO.C7H15NO/c1-6-9(2,3)8(11)12-7-10(4)5;1-5-7(2)8(10)11-6-9(3)4;1-6-8(2,3)7(10)9(4)5;1-5-6(2)7(9)8(3)4/h6-7H2,1-5H3;7H,5-6H2,1-4H3;6H2,1-5H3;6H,5H2,1-4H3
InChIKeyQEMXXNJYLPMJGV-UHFFFAOYSA-N
XLogP5.21
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.92
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(dimethylamino)methyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide
CID 91398430
butyl 2-methylbutanoate;2-(2-methoxyethoxy)ethyl 2,2-dimethylbutanoate;bis(octyl 2,2-dimethylbutanoate);bis(propyl 2,2-dimethylbutanoate);propyl 2-methylbutanoate;pentakis(N,N,2-trimethylbutanamide)
CID 158422927
methyl 2,2-dimethylbutanoate;2-prop-2-enylperoxyethyl 2,2-dimethylbutanoate;N,N,2-trimethylbutanamide
CID 161196446
2-sulfamoylethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide
CID 91272094
N-butan-2-yl-N-methylacetamide;N,N,2,2-tetramethylbutanamide
CID 158358928
4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate
CID 123520350
bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride
CID 160559917
iodomethyl 2,2-dimethylbutanoate
CID 14459667
[2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate
CID 59988006
[4-(dimethylamino)-2-methylbutyl] 2,2-dimethylbutanoate
CID 58545326
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methylbutanoic acid
CID 161253185
bis(2-hydroxypropyl) 2-ethyl-4-methylpentanedioate;2-(dimethylamino)ethyl 2,2-dimethylbutanoate
CID 158225979

Frequently Asked Questions

What is the IUPAC name of (dimethylamino)methyl 2,2-dimethylbutanoate;(dimethylamino)methyl 2-methylbutanoate;N,N,2,2-tetramethylbutanamide;N,N,2-trimethylbutanamide?
The IUPAC name of (dimethylamino)methyl 2,2-dimethylbutanoate;(dimethylamino)methyl 2-methylbutanoate;N,N,2,2-tetramethylbutanamide;N,N,2-trimethylbutanamide (CID 91448089) is (dimethylamino)methyl 2,2-dimethylbutanoate;(dimethylamino)methyl 2-methylbutanoate;N,N,2,2-tetramethylbutanamide;N,N,2-trimethylbutanamide.
What is the SMILES notation for (dimethylamino)methyl 2,2-dimethylbutanoate;(dimethylamino)methyl 2-methylbutanoate;N,N,2,2-tetramethylbutanamide;N,N,2-trimethylbutanamide?
The canonical SMILES for (dimethylamino)methyl 2,2-dimethylbutanoate;(dimethylamino)methyl 2-methylbutanoate;N,N,2,2-tetramethylbutanamide;N,N,2-trimethylbutanamide is CCC(C)(C)C(=O)N(C)C.CCC(C)(C)C(=O)OCN(C)C.CCC(C)C(=O)N(C)C.CCC(C)C(=O)OCN(C)C.
What is the InChIKey of (dimethylamino)methyl 2,2-dimethylbutanoate;(dimethylamino)methyl 2-methylbutanoate;N,N,2,2-tetramethylbutanamide;N,N,2-trimethylbutanamide?
The InChIKey is QEMXXNJYLPMJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2.C8H17NO2.C8H17NO.C7H15NO/c1-6-9(2,3)8(11)12-7-10(4)5;1-5-7(2)8(10)11-6-9(3)4;1-6-8(2,3)7(10)9(4)5;1-5-6(2)7(9)8(3)4/h6-7H2,1-5H3;7H,5-6H2,1-4H3;6H2,1-5H3;6H,5H2,1-4H3.
What are the key properties of (dimethylamino)methyl 2,2-dimethylbutanoate;(dimethylamino)methyl 2-methylbutanoate;N,N,2,2-tetramethylbutanamide;N,N,2-trimethylbutanamide?
(dimethylamino)methyl 2,2-dimethylbutanoate;(dimethylamino)methyl 2-methylbutanoate;N,N,2,2-tetramethylbutanamide;N,N,2-trimethylbutanamide has a molecular weight of 604.92 g/mol, XLogP of 5.21, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (dimethylamino)methyl 2,2-dimethylbutanoate;(dimethylamino)methyl 2-methylbutanoate;N,N,2,2-tetramethylbutanamide;N,N,2-trimethylbutanamide is sourced from PubChem (CID 91448089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).