2-aminoethyl 2,2-dimethylbutanoate;butan-2-imine;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;methane;2-methylbutanenitrile;dihydrate

C54H101N3O9 — CID 159084063

IUPAC2-aminoethyl 2,2-dimethylbutanoate;butan-2-imine;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;methane;2-methylbutanenitrile;dihydrate
SMILESC.CCC(C)(C)C(=O)OCCN.CCC(C)C#N.CCC(C)c1ccccc1.CCC1(COC(=O)C(C)(C)CC)COC1.CCOC(C)Oc1ccc(C(C)CC)cc1.O.O.[H]/N=C(\C)CC
InChIInChI=1S/C14H22O2.C12H22O3.C10H14.C8H17NO2.C5H9N.C4H9N.CH4.2H2O/c1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-5-11(3,4)10(13)15-9-12(6-2)7-14-8-12;1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)11-6-5-9;1-3-5(2)4-6;1-3-4(2)5;;;/h7-12H,5-6H2,1-4H3;5-9H2,1-4H3;4-9H,3H2,1-2H3;4-6,9H2,1-3H3;5H,3H2,1-2H3;5H,3H2,1-2H3;1H4;2*1H2/b;;;;;5-4+;;;
InChIKeyVGJIGGXMQSDQEH-KIBJJGSASA-N
MW936.41 g/mol
LogP12.46
Rot. Bonds19

About 2-aminoethyl 2,2-dimethylbutanoate;butan-2-imine;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;methane;2-methylbutanenitrile;dihydrate

2-aminoethyl 2,2-dimethylbutanoate;butan-2-imine;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;methane;2-methylbutanenitrile;dihydrate (PubChem CID 159084063) has the molecular formula C54H101N3O9 and a molecular weight of 936.41 g/mol. Its IUPAC name is 2-aminoethyl 2,2-dimethylbutanoate;butan-2-imine;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;methane;2-methylbutanenitrile;dihydrate.

Molecular Properties

Compound Name2-aminoethyl 2,2-dimethylbutanoate;butan-2-imine;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;methane;2-methylbutanenitrile;dihydrate
PubChem CID159084063
Molecular FormulaC54H101N3O9
Molecular Weight936.41 g/mol
Exact Mass935.75
IUPAC Name2-aminoethyl 2,2-dimethylbutanoate;butan-2-imine;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;methane;2-methylbutanenitrile;dihydrate
SMILESC.CCC(C)(C)C(=O)OCCN.CCC(C)C#N.CCC(C)c1ccccc1.CCC1(COC(=O)C(C)(C)CC)COC1.CCOC(C)Oc1ccc(C(C)CC)cc1.O.O.[H]/N=C(\C)CC
InChIInChI=1S/C14H22O2.C12H22O3.C10H14.C8H17NO2.C5H9N.C4H9N.CH4.2H2O/c1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-5-11(3,4)10(13)15-9-12(6-2)7-14-8-12;1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)11-6-5-9;1-3-5(2)4-6;1-3-4(2)5;;;/h7-12H,5-6H2,1-4H3;5-9H2,1-4H3;4-9H,3H2,1-2H3;4-6,9H2,1-3H3;5H,3H2,1-2H3;5H,3H2,1-2H3;1H4;2*1H2/b;;;;;5-4+;;;
InChIKeyVGJIGGXMQSDQEH-KIBJJGSASA-N
XLogP12.46
TPSA216.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.41
LogP ≤ 512.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-aminoethyl 2,2-dimethylbutanoate;butan-2-imine;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;methane;2-methylbutanenitrile;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(benzyl 2,2-dimethylbutanoate);bis(butan-2-ylbenzene);tris(2,2-dimethylbutanoic acid);5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-5-oxopentanoic acid;3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;tris(2-hydroxyethyl 2,2-dimethylbutanoate)
CID 160825748
benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 163916374
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-yl-2-methoxyphenol;tetrakis(4-butan-2-ylphenol);2,2-dimethylbutanamide;2,2-dimethylbutanenitrile;dodecyl 2,2-dimethylbutanoate;bis(1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate);tris(1-phenylethyl 2,2-dimethylbutanoate);N,N,2,2-tetramethylbutanamide
CID 158273743
butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 161204608
4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile
CID 160895652
tris(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(tert-butyl 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;tetrakis(2-methoxyethyl 2,2-dimethylbutanoate)
CID 159046280
(1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate
CID 174121192
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 123756996
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
hexakis(butan-2-ylbenzene);1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);2-hydroxypropyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 158615530
benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)
CID 158716179
butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 157382303

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2,2-dimethylbutanoate;butan-2-imine;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;methane;2-methylbutanenitrile;dihydrate?
The IUPAC name of 2-aminoethyl 2,2-dimethylbutanoate;butan-2-imine;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;methane;2-methylbutanenitrile;dihydrate (CID 159084063) is 2-aminoethyl 2,2-dimethylbutanoate;butan-2-imine;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;methane;2-methylbutanenitrile;dihydrate.
What is the SMILES notation for 2-aminoethyl 2,2-dimethylbutanoate;butan-2-imine;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;methane;2-methylbutanenitrile;dihydrate?
The canonical SMILES for 2-aminoethyl 2,2-dimethylbutanoate;butan-2-imine;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;methane;2-methylbutanenitrile;dihydrate is C.CCC(C)(C)C(=O)OCCN.CCC(C)C#N.CCC(C)c1ccccc1.CCC1(COC(=O)C(C)(C)CC)COC1.CCOC(C)Oc1ccc(C(C)CC)cc1.O.O.[H]/N=C(\C)CC.
What is the InChIKey of 2-aminoethyl 2,2-dimethylbutanoate;butan-2-imine;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;methane;2-methylbutanenitrile;dihydrate?
The InChIKey is VGJIGGXMQSDQEH-KIBJJGSASA-N. The full InChI is InChI=1S/C14H22O2.C12H22O3.C10H14.C8H17NO2.C5H9N.C4H9N.CH4.2H2O/c1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-5-11(3,4)10(13)15-9-12(6-2)7-14-8-12;1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)11-6-5-9;1-3-5(2)4-6;1-3-4(2)5;;;/h7-12H,5-6H2,1-4H3;5-9H2,1-4H3;4-9H,3H2,1-2H3;4-6,9H2,1-3H3;5H,3H2,1-2H3;5H,3H2,1-2H3;1H4;2*1H2/b;;;;;5-4+;;;.
What are the key properties of 2-aminoethyl 2,2-dimethylbutanoate;butan-2-imine;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;methane;2-methylbutanenitrile;dihydrate?
2-aminoethyl 2,2-dimethylbutanoate;butan-2-imine;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;methane;2-methylbutanenitrile;dihydrate has a molecular weight of 936.41 g/mol, XLogP of 12.46, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2,2-dimethylbutanoate;butan-2-imine;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;methane;2-methylbutanenitrile;dihydrate is sourced from PubChem (CID 159084063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).