2-[[[2,4-bis(2-methylbutan-2-yl)phenoxy]methylamino]oxymethyl]propanedial

C21H33NO4 — CID 91096849

IUPAC2-[[[2,4-bis(2-methylbutan-2-yl)phenoxy]methylamino]oxymethyl]propanedial
SMILESCCC(C)(C)c1ccc(OCNOCC(C=O)C=O)c(C(C)(C)CC)c1
InChIInChI=1S/C21H33NO4/c1-7-20(3,4)17-9-10-19(18(11-17)21(5,6)8-2)25-15-22-26-14-16(12-23)13-24/h9-13,16,22H,7-8,14-15H2,1-6H3
InChIKeyCGKANJXBKNALHW-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.93
Rot. Bonds12

About 2-[[[2,4-bis(2-methylbutan-2-yl)phenoxy]methylamino]oxymethyl]propanedial

2-[[[2,4-bis(2-methylbutan-2-yl)phenoxy]methylamino]oxymethyl]propanedial (PubChem CID 91096849) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-[[[2,4-bis(2-methylbutan-2-yl)phenoxy]methylamino]oxymethyl]propanedial.

Molecular Properties

Compound Name2-[[[2,4-bis(2-methylbutan-2-yl)phenoxy]methylamino]oxymethyl]propanedial
PubChem CID91096849
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name2-[[[2,4-bis(2-methylbutan-2-yl)phenoxy]methylamino]oxymethyl]propanedial
SMILESCCC(C)(C)c1ccc(OCNOCC(C=O)C=O)c(C(C)(C)CC)c1
InChIInChI=1S/C21H33NO4/c1-7-20(3,4)17-9-10-19(18(11-17)21(5,6)8-2)25-15-22-26-14-16(12-23)13-24/h9-13,16,22H,7-8,14-15H2,1-6H3
InChIKeyCGKANJXBKNALHW-UHFFFAOYSA-N
XLogP3.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
1-(benzylamino)-3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-2-ol
CID 4149614
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane
CID 158846355
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
[2,4-bis(2-methylbutan-2-yl)phenyl] dihydrogen phosphite
CID 19899887
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
[2,4-bis(2-methylbutan-2-yl)phenyl] fluoro hydrogen phosphite
CID 70237708
1-[4-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl]piperazin-1-yl]ethanone;hydrochloride
CID 126477734
(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103

Frequently Asked Questions

What is the IUPAC name of 2-[[[2,4-bis(2-methylbutan-2-yl)phenoxy]methylamino]oxymethyl]propanedial?
The IUPAC name of 2-[[[2,4-bis(2-methylbutan-2-yl)phenoxy]methylamino]oxymethyl]propanedial (CID 91096849) is 2-[[[2,4-bis(2-methylbutan-2-yl)phenoxy]methylamino]oxymethyl]propanedial.
What is the SMILES notation for 2-[[[2,4-bis(2-methylbutan-2-yl)phenoxy]methylamino]oxymethyl]propanedial?
The canonical SMILES for 2-[[[2,4-bis(2-methylbutan-2-yl)phenoxy]methylamino]oxymethyl]propanedial is CCC(C)(C)c1ccc(OCNOCC(C=O)C=O)c(C(C)(C)CC)c1.
What is the InChIKey of 2-[[[2,4-bis(2-methylbutan-2-yl)phenoxy]methylamino]oxymethyl]propanedial?
The InChIKey is CGKANJXBKNALHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-7-20(3,4)17-9-10-19(18(11-17)21(5,6)8-2)25-15-22-26-14-16(12-23)13-24/h9-13,16,22H,7-8,14-15H2,1-6H3.
What are the key properties of 2-[[[2,4-bis(2-methylbutan-2-yl)phenoxy]methylamino]oxymethyl]propanedial?
2-[[[2,4-bis(2-methylbutan-2-yl)phenoxy]methylamino]oxymethyl]propanedial has a molecular weight of 363.50 g/mol, XLogP of 3.93, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2,4-bis(2-methylbutan-2-yl)phenoxy]methylamino]oxymethyl]propanedial is sourced from PubChem (CID 91096849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).