2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal

C15H21NO — CID 62277527

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal
SMILESCCC(C)(C=O)CN1CCc2ccccc2C1
InChIInChI=1S/C15H21NO/c1-3-15(2,12-17)11-16-9-8-13-6-4-5-7-14(13)10-16/h4-7,12H,3,8-11H2,1-2H3
InChIKeyAKDKXIBUUYKVOL-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.66
Rot. Bonds4

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal (PubChem CID 62277527) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal
PubChem CID62277527
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal
SMILESCCC(C)(C=O)CN1CCc2ccccc2C1
InChIInChI=1S/C15H21NO/c1-3-15(2,12-17)11-16-9-8-13-6-4-5-7-14(13)10-16/h4-7,12H,3,8-11H2,1-2H3
InChIKeyAKDKXIBUUYKVOL-UHFFFAOYSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal
CID 62276756
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid
CID 62271000
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-methylbutanal
CID 55050873
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylpentan-1-amine
CID 62263973
2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118072735
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]benzenesulfonamide
CID 2314619
2-(2,2-dimethylbutyl)-1,3-dihydroisoindole
CID 167187659
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-hydroxy-2-methylpropanamide
CID 126761467
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride
CID 39255650
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029138

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal (CID 62277527) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal is CCC(C)(C=O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal?
The InChIKey is AKDKXIBUUYKVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-3-15(2,12-17)11-16-9-8-13-6-4-5-7-14(13)10-16/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal has a molecular weight of 231.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal is sourced from PubChem (CID 62277527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).