1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C13H17NO — CID 12786685

IUPAC1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCC(C)C1c2ccccc2CCN1C=O
InChIInChI=1S/C13H17NO/c1-10(2)13-12-6-4-3-5-11(12)7-8-14(13)9-15/h3-6,9-10,13H,7-8H2,1-2H3
InChIKeyODQLTPHEFFVGCA-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.40
Rot. Bonds2

About 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 12786685) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID12786685
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCC(C)C1c2ccccc2CCN1C=O
InChIInChI=1S/C13H17NO/c1-10(2)13-12-6-4-3-5-11(12)7-8-14(13)9-15/h3-6,9-10,13H,7-8H2,1-2H3
InChIKeyODQLTPHEFFVGCA-UHFFFAOYSA-N
XLogP2.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 13117673
N-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 110628085
(3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 176811342
ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10106025
3-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-enal
CID 54113380
3-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
CID 54419181
3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
CID 54310481
3-methylsulfonyl-1-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110628080
(3-methylphenyl)-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110288878
(1R)-1-propan-2-yl-2,3-dihydro-1H-indene
CID 59961726
N-[3-oxo-3-(1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 110354331
N,3-dimethyl-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)butan-1-amine
CID 116995636

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 12786685) is 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is CC(C)C1c2ccccc2CCN1C=O.
What is the InChIKey of 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is ODQLTPHEFFVGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-10(2)13-12-6-4-3-5-11(12)7-8-14(13)9-15/h3-6,9-10,13H,7-8H2,1-2H3.
What are the key properties of 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 203.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 12786685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).