3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde

C11H13NO2 — CID 87406046

IUPAC3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde
SMILESC=C[C@H](N)c1cc(C)cc(C=O)c1O
InChIInChI=1S/C11H13NO2/c1-3-10(12)9-5-7(2)4-8(6-13)11(9)14/h3-6,10,14H,1,12H2,2H3/t10-/m0/s1
InChIKeyPCTJFWLDZXJBNG-JTQLQIEISA-N
MW191.23 g/mol
LogP1.70
Rot. Bonds3

About 3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde

3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde (PubChem CID 87406046) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde.

Molecular Properties

Compound Name3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde
PubChem CID87406046
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde
SMILESC=C[C@H](N)c1cc(C)cc(C=O)c1O
InChIInChI=1S/C11H13NO2/c1-3-10(12)9-5-7(2)4-8(6-13)11(9)14/h3-6,10,14H,1,12H2,2H3/t10-/m0/s1
InChIKeyPCTJFWLDZXJBNG-JTQLQIEISA-N
XLogP1.70
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde?
The IUPAC name of 3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde (CID 87406046) is 3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde.
What is the SMILES notation for 3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde?
The canonical SMILES for 3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde is C=C[C@H](N)c1cc(C)cc(C=O)c1O.
What is the InChIKey of 3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde?
The InChIKey is PCTJFWLDZXJBNG-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-10(12)9-5-7(2)4-8(6-13)11(9)14/h3-6,10,14H,1,12H2,2H3/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde?
3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde has a molecular weight of 191.23 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoprop-2-enyl]-2-hydroxy-5-methylbenzaldehyde is sourced from PubChem (CID 87406046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).