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

C10H12N2O — CID 142974861

IUPAC3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESNC1Cc2ccccc2CN1C=O
InChIInChI=1S/C10H12N2O/c11-10-5-8-3-1-2-4-9(8)6-12(10)7-13/h1-4,7,10H,5-6,11H2
InChIKeyVTOSVENGMOHJKM-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.49
Rot. Bonds1

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

3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 142974861) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID142974861
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESNC1Cc2ccccc2CN1C=O
InChIInChI=1S/C10H12N2O/c11-10-5-8-3-1-2-4-9(8)6-12(10)7-13/h1-4,7,10H,5-6,11H2
InChIKeyVTOSVENGMOHJKM-UHFFFAOYSA-N
XLogP0.49
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 ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 176811342
3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 15686669
(3R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-3-amine
CID 131978198
(3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 158584261
1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde
CID 175419602
2,3-dihydro-1H-inden-2-amine;ethane
CID 142154792
1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 13117673
3-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carbaldehyde
CID 18936951
2-formyl-4-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 14424106
1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde
CID 121392596
(2-aminocyclopropyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 114999401
4-(1,3-dihydroisoindol-2-yl)cyclohexan-1-amine
CID 62807796

Frequently Asked Questions

What is the IUPAC name of 3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 142974861) is 3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is NC1Cc2ccccc2CN1C=O.
What is the InChIKey of 3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is VTOSVENGMOHJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c11-10-5-8-3-1-2-4-9(8)6-12(10)7-13/h1-4,7,10H,5-6,11H2.
What are the key properties of 3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 176.22 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 142974861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).