2-(2-aminoprop-2-enoxy)-3-methoxybenzaldehyde;2-methylbutanoic acid

C16H23NO5 — CID 142322506

IUPAC2-(2-aminoprop-2-enoxy)-3-methoxybenzaldehyde;2-methylbutanoic acid
SMILESC=C(N)COc1c(C=O)cccc1OC.CCC(C)C(=O)O
InChIInChI=1S/C11H13NO3.C5H10O2/c1-8(12)7-15-11-9(6-13)4-3-5-10(11)14-2;1-3-4(2)5(6)7/h3-6H,1,7,12H2,2H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyBPBUJVPDEMTTJO-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.48
Rot. Bonds7

About 2-(2-aminoprop-2-enoxy)-3-methoxybenzaldehyde;2-methylbutanoic acid

2-(2-aminoprop-2-enoxy)-3-methoxybenzaldehyde;2-methylbutanoic acid (PubChem CID 142322506) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-(2-aminoprop-2-enoxy)-3-methoxybenzaldehyde;2-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-aminoprop-2-enoxy)-3-methoxybenzaldehyde;2-methylbutanoic acid
PubChem CID142322506
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-(2-aminoprop-2-enoxy)-3-methoxybenzaldehyde;2-methylbutanoic acid
SMILESC=C(N)COc1c(C=O)cccc1OC.CCC(C)C(=O)O
InChIInChI=1S/C11H13NO3.C5H10O2/c1-8(12)7-15-11-9(6-13)4-3-5-10(11)14-2;1-3-4(2)5(6)7/h3-6H,1,7,12H2,2H3;4H,3H2,1-2H3,(H,6,7)
InChIKeyBPBUJVPDEMTTJO-UHFFFAOYSA-N
XLogP2.48
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(2-formyl-6-methoxyphenoxy)acetic acid
CID 737589
2-(2-formyl-6-methoxyphenoxy)acetate
CID 6933847
2-(2-formyl-6-methoxyphenoxy)-N-pentan-2-ylacetamide
CID 61489932
2-(2-formyl-6-methoxyphenoxy)-N-methylacetamide
CID 43471368
2-(2,3-dihydroxypropoxy)-3-methoxybenzaldehyde
CID 82850307
2-(2-iminopropoxy)-3-methoxybenzaldehyde
CID 134433830
3-methoxy-2-(2-methylpentoxy)benzaldehyde
CID 62265011
3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 11644081
3-ethoxy-2-(2-methylprop-2-enoxy)benzaldehyde
CID 43174565
2-(2-chloroprop-2-enoxy)-3-ethoxybenzaldehyde
CID 43366496
3-ethoxy-2-(2-methylidenebutoxy)benzaldehyde
CID 66044765
(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43471828

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoprop-2-enoxy)-3-methoxybenzaldehyde;2-methylbutanoic acid?
The IUPAC name of 2-(2-aminoprop-2-enoxy)-3-methoxybenzaldehyde;2-methylbutanoic acid (CID 142322506) is 2-(2-aminoprop-2-enoxy)-3-methoxybenzaldehyde;2-methylbutanoic acid.
What is the SMILES notation for 2-(2-aminoprop-2-enoxy)-3-methoxybenzaldehyde;2-methylbutanoic acid?
The canonical SMILES for 2-(2-aminoprop-2-enoxy)-3-methoxybenzaldehyde;2-methylbutanoic acid is C=C(N)COc1c(C=O)cccc1OC.CCC(C)C(=O)O.
What is the InChIKey of 2-(2-aminoprop-2-enoxy)-3-methoxybenzaldehyde;2-methylbutanoic acid?
The InChIKey is BPBUJVPDEMTTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3.C5H10O2/c1-8(12)7-15-11-9(6-13)4-3-5-10(11)14-2;1-3-4(2)5(6)7/h3-6H,1,7,12H2,2H3;4H,3H2,1-2H3,(H,6,7).
What are the key properties of 2-(2-aminoprop-2-enoxy)-3-methoxybenzaldehyde;2-methylbutanoic acid?
2-(2-aminoprop-2-enoxy)-3-methoxybenzaldehyde;2-methylbutanoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoprop-2-enoxy)-3-methoxybenzaldehyde;2-methylbutanoic acid is sourced from PubChem (CID 142322506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).