1-[(4-hydroxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde

C17H21NO2 — CID 23460099

IUPAC1-[(4-hydroxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
SMILESO=CN1CCC2=C(CCCC2)C1Cc1ccc(O)cc1
InChIInChI=1S/C17H21NO2/c19-12-18-10-9-14-3-1-2-4-16(14)17(18)11-13-5-7-15(20)8-6-13/h5-8,12,17,20H,1-4,9-11H2
InChIKeyPLZBAJRPXIXBTN-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.04
Rot. Bonds3

About 1-[(4-hydroxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde

1-[(4-hydroxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 23460099) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[(4-hydroxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name1-[(4-hydroxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
PubChem CID23460099
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-[(4-hydroxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde
SMILESO=CN1CCC2=C(CCCC2)C1Cc1ccc(O)cc1
InChIInChI=1S/C17H21NO2/c19-12-18-10-9-14-3-1-2-4-16(14)17(18)11-13-5-7-15(20)8-6-13/h5-8,12,17,20H,1-4,9-11H2
InChIKeyPLZBAJRPXIXBTN-UHFFFAOYSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[(4-hydroxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 1-[(4-hydroxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde (CID 23460099) is 1-[(4-hydroxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 1-[(4-hydroxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 1-[(4-hydroxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde is O=CN1CCC2=C(CCCC2)C1Cc1ccc(O)cc1.
What is the InChIKey of 1-[(4-hydroxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is PLZBAJRPXIXBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c19-12-18-10-9-14-3-1-2-4-16(14)17(18)11-13-5-7-15(20)8-6-13/h5-8,12,17,20H,1-4,9-11H2.
What are the key properties of 1-[(4-hydroxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde?
1-[(4-hydroxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 271.36 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxyphenyl)methyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 23460099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).