3-methyl-3-phenyl-1,4-dihydroisoquinoline-2-carbaldehyde

C17H17NO — CID 11139590

IUPAC3-methyl-3-phenyl-1,4-dihydroisoquinoline-2-carbaldehyde
SMILESCC1(c2ccccc2)Cc2ccccc2CN1C=O
InChIInChI=1S/C17H17NO/c1-17(16-9-3-2-4-10-16)11-14-7-5-6-8-15(14)12-18(17)13-19/h2-10,13H,11-12H2,1H3
InChIKeyDTVMNQSQKZCAGC-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.12
Rot. Bonds2

About 3-methyl-3-phenyl-1,4-dihydroisoquinoline-2-carbaldehyde

3-methyl-3-phenyl-1,4-dihydroisoquinoline-2-carbaldehyde (PubChem CID 11139590) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-methyl-3-phenyl-1,4-dihydroisoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name3-methyl-3-phenyl-1,4-dihydroisoquinoline-2-carbaldehyde
PubChem CID11139590
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name3-methyl-3-phenyl-1,4-dihydroisoquinoline-2-carbaldehyde
SMILESCC1(c2ccccc2)Cc2ccccc2CN1C=O
InChIInChI=1S/C17H17NO/c1-17(16-9-3-2-4-10-16)11-14-7-5-6-8-15(14)12-18(17)13-19/h2-10,13H,11-12H2,1H3
InChIKeyDTVMNQSQKZCAGC-UHFFFAOYSA-N
XLogP3.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-phenyl-1,4-dihydroisoquinoline-2-carbaldehyde?
The IUPAC name of 3-methyl-3-phenyl-1,4-dihydroisoquinoline-2-carbaldehyde (CID 11139590) is 3-methyl-3-phenyl-1,4-dihydroisoquinoline-2-carbaldehyde.
What is the SMILES notation for 3-methyl-3-phenyl-1,4-dihydroisoquinoline-2-carbaldehyde?
The canonical SMILES for 3-methyl-3-phenyl-1,4-dihydroisoquinoline-2-carbaldehyde is CC1(c2ccccc2)Cc2ccccc2CN1C=O.
What is the InChIKey of 3-methyl-3-phenyl-1,4-dihydroisoquinoline-2-carbaldehyde?
The InChIKey is DTVMNQSQKZCAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-17(16-9-3-2-4-10-16)11-14-7-5-6-8-15(14)12-18(17)13-19/h2-10,13H,11-12H2,1H3.
What are the key properties of 3-methyl-3-phenyl-1,4-dihydroisoquinoline-2-carbaldehyde?
3-methyl-3-phenyl-1,4-dihydroisoquinoline-2-carbaldehyde has a molecular weight of 251.33 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-phenyl-1,4-dihydroisoquinoline-2-carbaldehyde is sourced from PubChem (CID 11139590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).