1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde

C12H15NO — CID 154180598

IUPAC1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde
SMILESCC1(C)NCCc2cc(C=O)ccc21
InChIInChI=1S/C12H15NO/c1-12(2)11-4-3-9(8-14)7-10(11)5-6-13-12/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyLMWFCQBHWSLJHM-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.88
Rot. Bonds1

About 1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde

1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde (PubChem CID 154180598) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde.

Molecular Properties

Compound Name1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde
PubChem CID154180598
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde
SMILESCC1(C)NCCc2cc(C=O)ccc21
InChIInChI=1S/C12H15NO/c1-12(2)11-4-3-9(8-14)7-10(11)5-6-13-12/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyLMWFCQBHWSLJHM-UHFFFAOYSA-N
XLogP1.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.88
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

1,1-dimethyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 67224173
tert-butyl-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)carbamic acid
CID 67224417
4-[[5-(dimethylamino)-5-methyl-1,2,3,4-tetrahydro-3-benzazepin-8-yl]sulfonyl]benzaldehyde
CID 86601726
1,1-dimethyl-3,4-dihydro-2H-isoquinolin-7-ol
CID 84717936
5,5-difluoro-7,8-dihydro-6H-naphthalene-2-carbaldehyde
CID 84720700
3,3-dimethyl-1H-2-benzofuran-5-carbaldehyde
CID 86639542
tricyclo[10.4.0.04,9]hexadeca-1(16),4(9),5,7,12,14-hexaene-6-carbaldehyde
CID 101344698
6,7-dimethoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline;hydrochloride
CID 126797077
(1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde
CID 71560741
3,4-dihydro-1H-isochromene-7-carbaldehyde
CID 82415325
4-hydroxy-3-[(2S)-2-hydroxyazetidin-2-yl]benzaldehyde;hydrochloride
CID 171197417
2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carbaldehyde
CID 23558916

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde?
The IUPAC name of 1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde (CID 154180598) is 1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde.
What is the SMILES notation for 1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde?
The canonical SMILES for 1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde is CC1(C)NCCc2cc(C=O)ccc21.
What is the InChIKey of 1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde?
The InChIKey is LMWFCQBHWSLJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-12(2)11-4-3-9(8-14)7-10(11)5-6-13-12/h3-4,7-8,13H,5-6H2,1-2H3.
What are the key properties of 1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde?
1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde has a molecular weight of 189.26 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde is sourced from PubChem (CID 154180598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).