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

C17H17NO — CID 174775577

IUPAC2-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESCc1ccc(N2CCc3ccccc3C2C=O)cc1
InChIInChI=1S/C17H17NO/c1-13-6-8-15(9-7-13)18-11-10-14-4-2-3-5-16(14)17(18)12-19/h2-9,12,17H,10-11H2,1H3
InChIKeyXJLVZQVKBSDYDV-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.30
Rot. Bonds2

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

2-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (PubChem CID 174775577) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.

Molecular Properties

Compound Name2-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
PubChem CID174775577
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name2-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
SMILESCc1ccc(N2CCc3ccccc3C2C=O)cc1
InChIInChI=1S/C17H17NO/c1-13-6-8-15(9-7-13)18-11-10-14-4-2-3-5-16(14)17(18)12-19/h2-9,12,17H,10-11H2,1H3
InChIKeyXJLVZQVKBSDYDV-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The IUPAC name of 2-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde (CID 174775577) is 2-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde.
What is the SMILES notation for 2-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The canonical SMILES for 2-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is Cc1ccc(N2CCc3ccccc3C2C=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
The InChIKey is XJLVZQVKBSDYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-13-6-8-15(9-7-13)18-11-10-14-4-2-3-5-16(14)17(18)12-19/h2-9,12,17H,10-11H2,1H3.
What are the key properties of 2-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde?
2-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde has a molecular weight of 251.33 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-1-carbaldehyde is sourced from PubChem (CID 174775577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).