2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde

C12H15NO3 — CID 24825644

IUPAC2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde
SMILESO=Cc1ccc(O)c(CN2CCCC2)c1O
InChIInChI=1S/C12H15NO3/c14-8-9-3-4-11(15)10(12(9)16)7-13-5-1-2-6-13/h3-4,8,15-16H,1-2,5-7H2
InChIKeyTVWNXJRHKHHPHY-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.51
Rot. Bonds3

About 2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde

2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde (PubChem CID 24825644) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde
PubChem CID24825644
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde
SMILESO=Cc1ccc(O)c(CN2CCCC2)c1O
InChIInChI=1S/C12H15NO3/c14-8-9-3-4-11(15)10(12(9)16)7-13-5-1-2-6-13/h3-4,8,15-16H,1-2,5-7H2
InChIKeyTVWNXJRHKHHPHY-UHFFFAOYSA-N
XLogP1.51
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-formyl-6-(pyrrolidin-1-ylmethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzaldehyde
CID 141487632
2,4-dihydroxy-3-(4-oxobutyl)benzaldehyde
CID 87902577
1-[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]-2-phenylethanone
CID 30858765
6-hydroxy-5-(pyrrolidin-1-ylmethyl)-1H-quinolin-2-one;hydrochloride
CID 23287790
2-[[3-[(2,6-dihydroxy-3-methoxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methoxybenzene-1,3-diol
CID 57098465
2,3-diethyl-4-hydroxybenzaldehyde
CID 88956337
4-[(Z)-2-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-(piperidin-1-ylmethyl)phenol
CID 46240407
3-ethyl-4-hydroxy-2-methylbenzaldehyde
CID 88956319
7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride
CID 21159655
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092
3-hydroxybenzene-1,2,4-tricarbaldehyde
CID 170942140
3-hydroxy-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-(piperidin-1-ylmethyl)benzaldehyde
CID 89012569

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde?
The IUPAC name of 2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde (CID 24825644) is 2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde.
What is the SMILES notation for 2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde?
The canonical SMILES for 2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde is O=Cc1ccc(O)c(CN2CCCC2)c1O.
What is the InChIKey of 2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde?
The InChIKey is TVWNXJRHKHHPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-8-9-3-4-11(15)10(12(9)16)7-13-5-1-2-6-13/h3-4,8,15-16H,1-2,5-7H2.
What are the key properties of 2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde?
2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde has a molecular weight of 221.26 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde is sourced from PubChem (CID 24825644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).