4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde

C11H15NO4 — CID 174439542

IUPAC4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCC(N)O
InChIInChI=1S/C11H15NO4/c1-15-10-6-8(7-13)2-3-9(10)16-5-4-11(12)14/h2-3,6-7,11,14H,4-5,12H2,1H3
InChIKeyDGFFOLANBJGTMN-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.55
Rot. Bonds6

About 4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde

4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde (PubChem CID 174439542) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde
PubChem CID174439542
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCC(N)O
InChIInChI=1S/C11H15NO4/c1-15-10-6-8(7-13)2-3-9(10)16-5-4-11(12)14/h2-3,6-7,11,14H,4-5,12H2,1H3
InChIKeyDGFFOLANBJGTMN-UHFFFAOYSA-N
XLogP0.55
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.55
H-Bond Donors ≤ 52
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

4-(3-hydroxypentoxy)-3-methoxybenzaldehyde
CID 174669406
4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde
CID 175267230
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde
CID 123971235
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde
CID 60884383
3-methoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 22684618

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde?
The IUPAC name of 4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde (CID 174439542) is 4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde.
What is the SMILES notation for 4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde?
The canonical SMILES for 4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCCC(N)O.
What is the InChIKey of 4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde?
The InChIKey is DGFFOLANBJGTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-15-10-6-8(7-13)2-3-9(10)16-5-4-11(12)14/h2-3,6-7,11,14H,4-5,12H2,1H3.
What are the key properties of 4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde?
4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde has a molecular weight of 225.24 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde is sourced from PubChem (CID 174439542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).