1-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate

C19H38INO2 — CID 167096368

IUPAC1-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate
SMILESCC(NCC(C(C)C)C(C)I)OC(=O)C(C)(C)CC(C)C(C)C
InChIInChI=1S/C19H38INO2/c1-12(2)14(5)10-19(8,9)18(22)23-16(7)21-11-17(13(3)4)15(6)20/h12-17,21H,10-11H2,1-9H3
InChIKeyHBTQMNMRLYFVAS-UHFFFAOYSA-N
MW439.42 g/mol
LogP5.27
Rot. Bonds10

About 1-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate

1-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate (PubChem CID 167096368) has the molecular formula C19H38INO2 and a molecular weight of 439.42 g/mol. Its IUPAC name is 1-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate.

Molecular Properties

Compound Name1-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate
PubChem CID167096368
Molecular FormulaC19H38INO2
Molecular Weight439.42 g/mol
Exact Mass439.19
IUPAC Name1-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate
SMILESCC(NCC(C(C)C)C(C)I)OC(=O)C(C)(C)CC(C)C(C)C
InChIInChI=1S/C19H38INO2/c1-12(2)14(5)10-19(8,9)18(22)23-16(7)21-11-17(13(3)4)15(6)20/h12-17,21H,10-11H2,1-9H3
InChIKeyHBTQMNMRLYFVAS-UHFFFAOYSA-N
XLogP5.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.42
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate with MolForge

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Related Compounds

1-[2,4-dimethylheptan-3-yl(methyl)amino]ethyl 2,2,4,5-tetramethylhexanoate
CID 129287965
2,2,4,5-tetramethyl-N-(3,3,5-trimethyl-4-propan-2-ylhexan-2-yl)hexanamide
CID 166667783
ethyl 2-[(3-methyl-2-propan-2-ylbutyl)amino]propanoate
CID 102905223
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
2,3,5,5,6,7-hexamethylnonane
CID 91311352
propan-2-yl 2-ethyl-2,3-dimethylbutanoate
CID 87568455
(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate
CID 20767513
2,2,3-trimethylpentan-3-yl 2,2,4-trimethylpentanoate
CID 123798654
propan-2-yl 2-tert-butyl-4,4-dimethylhexanoate
CID 89367103
(3R)-3-[(3-methyl-2-propan-2-ylbutyl)amino]butan-2-one
CID 58693175
[1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate
CID 59349981
decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 130232997

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate?
The IUPAC name of 1-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate (CID 167096368) is 1-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate.
What is the SMILES notation for 1-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate?
The canonical SMILES for 1-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate is CC(NCC(C(C)C)C(C)I)OC(=O)C(C)(C)CC(C)C(C)C.
What is the InChIKey of 1-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate?
The InChIKey is HBTQMNMRLYFVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38INO2/c1-12(2)14(5)10-19(8,9)18(22)23-16(7)21-11-17(13(3)4)15(6)20/h12-17,21H,10-11H2,1-9H3.
What are the key properties of 1-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate?
1-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate has a molecular weight of 439.42 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-iodoethyl)-3-methylbutyl]amino]ethyl 2,2,4,5-tetramethylhexanoate is sourced from PubChem (CID 167096368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).