3-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde

C10H13NO3 — CID 82400506

IUPAC3-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde
SMILESCNCC(O)c1c(O)cccc1C=O
InChIInChI=1S/C10H13NO3/c1-11-5-9(14)10-7(6-12)3-2-4-8(10)13/h2-4,6,9,11,13-14H,5H2,1H3
InChIKeyXRHRNFBABMPRQU-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.46
Rot. Bonds4

About 3-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde

3-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde (PubChem CID 82400506) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde.

Molecular Properties

Compound Name3-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde
PubChem CID82400506
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name3-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde
SMILESCNCC(O)c1c(O)cccc1C=O
InChIInChI=1S/C10H13NO3/c1-11-5-9(14)10-7(6-12)3-2-4-8(10)13/h2-4,6,9,11,13-14H,5H2,1H3
InChIKeyXRHRNFBABMPRQU-UHFFFAOYSA-N
XLogP0.46
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-1-hydroxyethyl)-3-hydroxybenzaldehyde
CID 82408569
3-hydroxy-2-propan-2-ylbenzaldehyde
CID 22259582
2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde
CID 20598480
2,3-dihydroxybenzaldehyde
CID 159243971
3-bromo-2-[1-hydroxy-2-(methylamino)ethyl]-4-methylphenol
CID 84806393
4-chloro-3-fluoro-2-[1-hydroxy-2-(methylamino)ethyl]phenol
CID 84685212
1-(2-chloro-6-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanol
CID 117108221
N-[3-bromo-6-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]phenyl]acetamide
CID 117488081
4-bromo-2-fluoro-3-[1-hydroxy-2-(methylamino)ethyl]phenol
CID 84807282
3-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol;hydrochloride
CID 16745125
CID 158421076
CID 158421076
(Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol
CID 68717826

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde?
The IUPAC name of 3-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde (CID 82400506) is 3-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde.
What is the SMILES notation for 3-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde?
The canonical SMILES for 3-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde is CNCC(O)c1c(O)cccc1C=O.
What is the InChIKey of 3-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde?
The InChIKey is XRHRNFBABMPRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-11-5-9(14)10-7(6-12)3-2-4-8(10)13/h2-4,6,9,11,13-14H,5H2,1H3.
What are the key properties of 3-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde?
3-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde has a molecular weight of 195.22 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde is sourced from PubChem (CID 82400506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).