6-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

C14H17NO2 — CID 174885336

IUPAC6-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESC=CCN1CCc2cc(CO)ccc2C1C=O
InChIInChI=1S/C14H17NO2/c1-2-6-15-7-5-12-8-11(9-16)3-4-13(12)14(15)10-17/h2-4,8,10,14,16H,1,5-7,9H2
InChIKeyWMEDSJAKVYVJPB-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.46
Rot. Bonds4

About 6-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde

6-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (PubChem CID 174885336) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name6-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
PubChem CID174885336
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name6-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESC=CCN1CCc2cc(CO)ccc2C1C=O
InChIInChI=1S/C14H17NO2/c1-2-6-15-7-5-12-8-11(9-16)3-4-13(12)14(15)10-17/h2-4,8,10,14,16H,1,5-7,9H2
InChIKeyWMEDSJAKVYVJPB-UHFFFAOYSA-N
XLogP1.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 6-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The IUPAC name of 6-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (CID 174885336) is 6-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.
What is the SMILES notation for 6-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The canonical SMILES for 6-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is C=CCN1CCc2cc(CO)ccc2C1C=O.
What is the InChIKey of 6-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The InChIKey is WMEDSJAKVYVJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-6-15-7-5-12-8-11(9-16)3-4-13(12)14(15)10-17/h2-4,8,10,14,16H,1,5-7,9H2.
What are the key properties of 6-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
6-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde has a molecular weight of 231.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 174885336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).