4-(hydroxymethyl)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C13H17NO3 — CID 143497169

IUPAC4-(hydroxymethyl)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOCC1C(CO)c2ccccc2CN1C=O
InChIInChI=1S/C13H17NO3/c1-17-8-13-12(7-15)11-5-3-2-4-10(11)6-14(13)9-16/h2-5,9,12-13,15H,6-8H2,1H3
InChIKeyFIHMBYFKJZIVLO-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.75
Rot. Bonds4

About 4-(hydroxymethyl)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

4-(hydroxymethyl)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 143497169) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID143497169
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-(hydroxymethyl)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCOCC1C(CO)c2ccccc2CN1C=O
InChIInChI=1S/C13H17NO3/c1-17-8-13-12(7-15)11-5-3-2-4-10(11)6-14(13)9-16/h2-5,9,12-13,15H,6-8H2,1H3
InChIKeyFIHMBYFKJZIVLO-UHFFFAOYSA-N
XLogP0.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 4-(hydroxymethyl)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 143497169) is 4-(hydroxymethyl)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 4-(hydroxymethyl)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 4-(hydroxymethyl)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is COCC1C(CO)c2ccccc2CN1C=O.
What is the InChIKey of 4-(hydroxymethyl)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is FIHMBYFKJZIVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-8-13-12(7-15)11-5-3-2-4-10(11)6-14(13)9-16/h2-5,9,12-13,15H,6-8H2,1H3.
What are the key properties of 4-(hydroxymethyl)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
4-(hydroxymethyl)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 235.28 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 143497169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).