4-[(3-aminooxetan-3-yl)methoxymethoxy]benzaldehyde

C12H15NO4 — CID 89077197

IUPAC4-[(3-aminooxetan-3-yl)methoxymethoxy]benzaldehyde
SMILESNC1(COCOc2ccc(C=O)cc2)COC1
InChIInChI=1S/C12H15NO4/c13-12(6-15-7-12)8-16-9-17-11-3-1-10(5-14)2-4-11/h1-5H,6-9,13H2
InChIKeySOSCLSWMYXUAMW-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.58
Rot. Bonds6

About 4-[(3-aminooxetan-3-yl)methoxymethoxy]benzaldehyde

4-[(3-aminooxetan-3-yl)methoxymethoxy]benzaldehyde (PubChem CID 89077197) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-[(3-aminooxetan-3-yl)methoxymethoxy]benzaldehyde.

Molecular Properties

Compound Name4-[(3-aminooxetan-3-yl)methoxymethoxy]benzaldehyde
PubChem CID89077197
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-[(3-aminooxetan-3-yl)methoxymethoxy]benzaldehyde
SMILESNC1(COCOc2ccc(C=O)cc2)COC1
InChIInChI=1S/C12H15NO4/c13-12(6-15-7-12)8-16-9-17-11-3-1-10(5-14)2-4-11/h1-5H,6-9,13H2
InChIKeySOSCLSWMYXUAMW-UHFFFAOYSA-N
XLogP0.58
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.58
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[(3-aminooxetan-3-yl)methoxymethoxy]benzaldehyde 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

(E)-3-[4-[(3-aminooxetan-3-yl)methoxymethoxy]-2-fluorophenyl]prop-2-enal
CID 89077114
4-[(1-hydroxycyclopentyl)methoxy]benzaldehyde
CID 65210804
4-[(2-methyl-1,3-dithian-2-yl)methoxy]benzaldehyde
CID 101433894
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-(2-phosphanylethoxy)benzaldehyde
CID 143962429
4-(2-fluoroethoxy)benzaldehyde
CID 15058649
(3-methyloxetan-3-yl)methyl 3-(4-ethoxyphenyl)prop-2-enoate
CID 76870391
4-(2-morpholin-4-ylethoxy)benzaldehyde;hydrochloride
CID 23117912
4-(4-formylphenoxy)butanehydrazide
CID 63568719
(4-formylphenoxy)methyl-trimethylazanium
CID 102084836
5-(4-formylphenoxy)pentanehydrazide
CID 63569079

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminooxetan-3-yl)methoxymethoxy]benzaldehyde?
The IUPAC name of 4-[(3-aminooxetan-3-yl)methoxymethoxy]benzaldehyde (CID 89077197) is 4-[(3-aminooxetan-3-yl)methoxymethoxy]benzaldehyde.
What is the SMILES notation for 4-[(3-aminooxetan-3-yl)methoxymethoxy]benzaldehyde?
The canonical SMILES for 4-[(3-aminooxetan-3-yl)methoxymethoxy]benzaldehyde is NC1(COCOc2ccc(C=O)cc2)COC1.
What is the InChIKey of 4-[(3-aminooxetan-3-yl)methoxymethoxy]benzaldehyde?
The InChIKey is SOSCLSWMYXUAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c13-12(6-15-7-12)8-16-9-17-11-3-1-10(5-14)2-4-11/h1-5H,6-9,13H2.
What are the key properties of 4-[(3-aminooxetan-3-yl)methoxymethoxy]benzaldehyde?
4-[(3-aminooxetan-3-yl)methoxymethoxy]benzaldehyde has a molecular weight of 237.25 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminooxetan-3-yl)methoxymethoxy]benzaldehyde is sourced from PubChem (CID 89077197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).