5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C10H12N2O — CID 143544356

IUPAC5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESNc1cccc2c1CCN(C=O)C2
InChIInChI=1S/C10H12N2O/c11-10-3-1-2-8-6-12(7-13)5-4-9(8)10/h1-3,7H,4-6,11H2
InChIKeyYWIXXTXGWNYICA-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.78
Rot. Bonds1

About 5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 143544356) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID143544356
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESNc1cccc2c1CCN(C=O)C2
InChIInChI=1S/C10H12N2O/c11-10-3-1-2-8-6-12(7-13)5-4-9(8)10/h1-3,7H,4-6,11H2
InChIKeyYWIXXTXGWNYICA-UHFFFAOYSA-N
XLogP0.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1H-inden-2-yl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017555
2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 80695773
2-(3-methylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61018845
2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 63775160
2-(3-methylcyclobutyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 103563697
5-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one
CID 107530457
2-(2-methylidenebutyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 66046703
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-cyclopent-3-en-1-ylmethanone
CID 64766494
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-morpholin-4-ylmethanone
CID 79152246
3-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 61015450
2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017305
2-[(3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017935

Frequently Asked Questions

What is the IUPAC name of 5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 143544356) is 5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is Nc1cccc2c1CCN(C=O)C2.
What is the InChIKey of 5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is YWIXXTXGWNYICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c11-10-3-1-2-8-6-12(7-13)5-4-9(8)10/h1-3,7H,4-6,11H2.
What are the key properties of 5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 176.22 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 143544356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).