5-[[2-amino-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxymethyl]furan-2-carbaldehyde

C14H23NO4 — CID 139435281

IUPAC5-[[2-amino-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxymethyl]furan-2-carbaldehyde
SMILESCC(C)(C)OCCC(C)(N)OCc1ccc(C=O)o1
InChIInChI=1S/C14H23NO4/c1-13(2,3)17-8-7-14(4,15)18-10-12-6-5-11(9-16)19-12/h5-6,9H,7-8,10,15H2,1-4H3
InChIKeyVKCTWIJTLWKXPU-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.49
Rot. Bonds7

About 5-[[2-amino-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxymethyl]furan-2-carbaldehyde

5-[[2-amino-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxymethyl]furan-2-carbaldehyde (PubChem CID 139435281) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 5-[[2-amino-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxymethyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[[2-amino-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxymethyl]furan-2-carbaldehyde
PubChem CID139435281
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name5-[[2-amino-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxymethyl]furan-2-carbaldehyde
SMILESCC(C)(C)OCCC(C)(N)OCc1ccc(C=O)o1
InChIInChI=1S/C14H23NO4/c1-13(2,3)17-8-7-14(4,15)18-10-12-6-5-11(9-16)19-12/h5-6,9H,7-8,10,15H2,1-4H3
InChIKeyVKCTWIJTLWKXPU-UHFFFAOYSA-N
XLogP2.49
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,5-dimethylphenoxy)methyl]furan-2-carbaldehyde
CID 7019247
(5-formylfuran-2-yl)methyl 2-methylbutan-2-yl carbonate;molecular hydrogen
CID 145448996
5-(chloromethyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)methyl acetate
CID 175563077
5-(16-methylheptadecoxymethyl)furan-2-carbaldehyde
CID 87453536
tert-butyl 2-[(5-formylfuran-2-yl)methylsulfanyl]acetate
CID 116687382
5-(phenylmethoxymethyl)furan-2-carbaldehyde
CID 4739192
5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbaldehyde
CID 3252961
sodium [5-(oxo(113C)methyl)(2,3,4,5-13C4)furan-2-yl](113C)methyl sulfate
CID 71752262
tert-butyl (5-ethenylfuran-2-yl)methyl carbonate
CID 147536006
5-(2,2,2-trifluoroethyl)furan-2-carbaldehyde
CID 82374141
5-(oxetan-3-yloxymethyl)furan-2-carbaldehyde
CID 102607069
5-(hexadec-9-enoxymethyl)furan-2-carbaldehyde
CID 123565509

Frequently Asked Questions

What is the IUPAC name of 5-[[2-amino-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxymethyl]furan-2-carbaldehyde?
The IUPAC name of 5-[[2-amino-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxymethyl]furan-2-carbaldehyde (CID 139435281) is 5-[[2-amino-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxymethyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[[2-amino-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxymethyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[[2-amino-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxymethyl]furan-2-carbaldehyde is CC(C)(C)OCCC(C)(N)OCc1ccc(C=O)o1.
What is the InChIKey of 5-[[2-amino-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxymethyl]furan-2-carbaldehyde?
The InChIKey is VKCTWIJTLWKXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-13(2,3)17-8-7-14(4,15)18-10-12-6-5-11(9-16)19-12/h5-6,9H,7-8,10,15H2,1-4H3.
What are the key properties of 5-[[2-amino-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxymethyl]furan-2-carbaldehyde?
5-[[2-amino-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxymethyl]furan-2-carbaldehyde has a molecular weight of 269.34 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-amino-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxymethyl]furan-2-carbaldehyde is sourced from PubChem (CID 139435281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).