4-[2-(3-amino-2-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzaldehyde

C19H22N2O2 — CID 126724734

IUPAC4-[2-(3-amino-2-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzaldehyde
SMILESNCC(O)CN1CCc2ccc(-c3ccc(C=O)cc3)cc2C1
InChIInChI=1S/C19H22N2O2/c20-10-19(23)12-21-8-7-16-5-6-17(9-18(16)11-21)15-3-1-14(13-22)2-4-15/h1-6,9,13,19,23H,7-8,10-12,20H2
InChIKeyOWKPHDRVJXJPQY-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.84
Rot. Bonds5

About 4-[2-(3-amino-2-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzaldehyde

4-[2-(3-amino-2-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzaldehyde (PubChem CID 126724734) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[2-(3-amino-2-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzaldehyde.

Molecular Properties

Compound Name4-[2-(3-amino-2-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzaldehyde
PubChem CID126724734
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name4-[2-(3-amino-2-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzaldehyde
SMILESNCC(O)CN1CCc2ccc(-c3ccc(C=O)cc3)cc2C1
InChIInChI=1S/C19H22N2O2/c20-10-19(23)12-21-8-7-16-5-6-17(9-18(16)11-21)15-3-1-14(13-22)2-4-15/h1-6,9,13,19,23H,7-8,10-12,20H2
InChIKeyOWKPHDRVJXJPQY-UHFFFAOYSA-N
XLogP1.84
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-hydroxyethyl]-7-(4-fluorophenyl)imidazo[1,2-a]pyridine-2-carboxamide;7-(4-fluorophenyl)imidazo[1,2-a]pyridine-2-carboxylic acid;methane;hydroiodide
CID 163872003
3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
CID 110456958
1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 111106106
2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3,4-dihydro-1H-isoquinolin-7-ol
CID 97235190
2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 82582338
1-amino-3-[6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-ol
CID 166672194
3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal
CID 134334488
(2R)-1-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 155944929
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 47073574
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
2-ethyl-1,3-dihydroisoindole-5-carbaldehyde
CID 84717608
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylbutan-1-amine
CID 142598065

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-2-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzaldehyde?
The IUPAC name of 4-[2-(3-amino-2-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzaldehyde (CID 126724734) is 4-[2-(3-amino-2-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzaldehyde.
What is the SMILES notation for 4-[2-(3-amino-2-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzaldehyde?
The canonical SMILES for 4-[2-(3-amino-2-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzaldehyde is NCC(O)CN1CCc2ccc(-c3ccc(C=O)cc3)cc2C1.
What is the InChIKey of 4-[2-(3-amino-2-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzaldehyde?
The InChIKey is OWKPHDRVJXJPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c20-10-19(23)12-21-8-7-16-5-6-17(9-18(16)11-21)15-3-1-14(13-22)2-4-15/h1-6,9,13,19,23H,7-8,10-12,20H2.
What are the key properties of 4-[2-(3-amino-2-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzaldehyde?
4-[2-(3-amino-2-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzaldehyde has a molecular weight of 310.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-2-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzaldehyde is sourced from PubChem (CID 126724734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).