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

C13H17NO — CID 176811342

IUPAC(3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCC(C)[C@@H]1Cc2ccccc2CN1C=O
InChIInChI=1S/C13H17NO/c1-10(2)13-7-11-5-3-4-6-12(11)8-14(13)9-15/h3-6,9-10,13H,7-8H2,1-2H3/t13-/m0/s1
InChIKeyJHAJRQFBSWKCRI-ZDUSSCGKSA-N
MW203.29 g/mol
LogP2.23
Rot. Bonds2

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

(3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 176811342) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is (3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID176811342
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name(3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCC(C)[C@@H]1Cc2ccccc2CN1C=O
InChIInChI=1S/C13H17NO/c1-10(2)13-7-11-5-3-4-6-12(11)8-14(13)9-15/h3-6,9-10,13H,7-8H2,1-2H3/t13-/m0/s1
InChIKeyJHAJRQFBSWKCRI-ZDUSSCGKSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 142974861
2,3-di(propan-2-yl)-3,4-dihydro-1H-isoquinoline
CID 21303286
ethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 177193029
methyl-(3-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-sulfanylidene-λ4-sulfane
CID 139458732
1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 12786685
2,3-di(propan-2-yl)-1,2,3,4-tetrahydronaphthalene
CID 23532958
(3S)-2-formyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 158584261
3-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 15686669
4-phenyl-2-propan-2-ylpiperidine-1-carbaldehyde
CID 76543536
1-(hydroxymethyl)-1,3-dihydroisoindole-2-carbaldehyde
CID 175419602
(3R)-2-methyl-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 140914018
1-(2,3-dihydro-1H-inden-2-yl)ethanamine;(1-formylpyrrolidin-2-yl)boronic acid
CID 143567168

Frequently Asked Questions

What is the IUPAC name of (3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 176811342) is (3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is CC(C)[C@@H]1Cc2ccccc2CN1C=O.
What is the InChIKey of (3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is JHAJRQFBSWKCRI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO/c1-10(2)13-7-11-5-3-4-6-12(11)8-14(13)9-15/h3-6,9-10,13H,7-8H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 203.29 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 176811342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).