5-hydroxy-4-methoxy-2-(pyrrolidin-2-ylmethyl)benzaldehyde

C13H17NO3 — CID 117342283

IUPAC5-hydroxy-4-methoxy-2-(pyrrolidin-2-ylmethyl)benzaldehyde
SMILESCOc1cc(CC2CCCN2)c(C=O)cc1O
InChIInChI=1S/C13H17NO3/c1-17-13-7-9(5-11-3-2-4-14-11)10(8-15)6-12(13)16/h6-8,11,14,16H,2-5H2,1H3
InChIKeyMXVXYCUVBOSYPP-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.51
Rot. Bonds4

About 5-hydroxy-4-methoxy-2-(pyrrolidin-2-ylmethyl)benzaldehyde

5-hydroxy-4-methoxy-2-(pyrrolidin-2-ylmethyl)benzaldehyde (PubChem CID 117342283) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-hydroxy-4-methoxy-2-(pyrrolidin-2-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name5-hydroxy-4-methoxy-2-(pyrrolidin-2-ylmethyl)benzaldehyde
PubChem CID117342283
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-hydroxy-4-methoxy-2-(pyrrolidin-2-ylmethyl)benzaldehyde
SMILESCOc1cc(CC2CCCN2)c(C=O)cc1O
InChIInChI=1S/C13H17NO3/c1-17-13-7-9(5-11-3-2-4-14-11)10(8-15)6-12(13)16/h6-8,11,14,16H,2-5H2,1H3
InChIKeyMXVXYCUVBOSYPP-UHFFFAOYSA-N
XLogP1.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-4-methoxy-2-(piperidin-2-ylmethyl)benzaldehyde
CID 117376557
5-bromo-4-methoxy-2-(pyrrolidin-2-ylmethyl)phenol
CID 117460798
4-methoxy-2,3-dimethyl-6-(pyrrolidin-2-ylmethyl)phenol
CID 117343303
4-chloro-5-methoxy-2-(pyrrolidin-2-ylmethyl)phenol
CID 117356194
2-methoxy-4-methyl-6-(pyrrolidin-2-ylmethyl)phenol
CID 117316526
2-[(2-cyclopropyloxy-3-methoxyphenyl)methyl]pyrrolidine
CID 117371410
3-methoxy-2-methyl-6-(pyrrolidin-2-ylmethyl)phenol
CID 117316525
(2S)-2-[[2,5-dimethoxy-4-(propoxymethyl)phenyl]methyl]pyrrolidine
CID 178136967
3-methoxy-2-(pyrrolidin-2-ylmethyl)phenol
CID 117296060
2-chloro-3-methoxy-6-(pyrrolidin-2-ylmethyl)phenol
CID 84801195
3,4-dimethoxy-5-(pyrrolidin-2-ylmethyl)benzoic acid
CID 117417276
2-[(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl]pyrrolidine
CID 117494580

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methoxy-2-(pyrrolidin-2-ylmethyl)benzaldehyde?
The IUPAC name of 5-hydroxy-4-methoxy-2-(pyrrolidin-2-ylmethyl)benzaldehyde (CID 117342283) is 5-hydroxy-4-methoxy-2-(pyrrolidin-2-ylmethyl)benzaldehyde.
What is the SMILES notation for 5-hydroxy-4-methoxy-2-(pyrrolidin-2-ylmethyl)benzaldehyde?
The canonical SMILES for 5-hydroxy-4-methoxy-2-(pyrrolidin-2-ylmethyl)benzaldehyde is COc1cc(CC2CCCN2)c(C=O)cc1O.
What is the InChIKey of 5-hydroxy-4-methoxy-2-(pyrrolidin-2-ylmethyl)benzaldehyde?
The InChIKey is MXVXYCUVBOSYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-13-7-9(5-11-3-2-4-14-11)10(8-15)6-12(13)16/h6-8,11,14,16H,2-5H2,1H3.
What are the key properties of 5-hydroxy-4-methoxy-2-(pyrrolidin-2-ylmethyl)benzaldehyde?
5-hydroxy-4-methoxy-2-(pyrrolidin-2-ylmethyl)benzaldehyde has a molecular weight of 235.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methoxy-2-(pyrrolidin-2-ylmethyl)benzaldehyde is sourced from PubChem (CID 117342283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).