4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol

C19H23NO3 — CID 129062379

IUPAC4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol
SMILESOc1ccc(COCC(O)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H23NO3/c21-18-7-5-15(6-8-18)13-23-14-19(22)12-20-10-9-16-3-1-2-4-17(16)11-20/h1-8,19,21-22H,9-14H2
InChIKeyVWAASTQPGMTOSV-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.33
Rot. Bonds6

About 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol

4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol (PubChem CID 129062379) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol.

Molecular Properties

Compound Name4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol
PubChem CID129062379
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol
SMILESOc1ccc(COCC(O)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H23NO3/c21-18-7-5-15(6-8-18)13-23-14-19(22)12-20-10-9-16-3-1-2-4-17(16)11-20/h1-8,19,21-22H,9-14H2
InChIKeyVWAASTQPGMTOSV-UHFFFAOYSA-N
XLogP2.33
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol with MolForge

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Related Compounds

(2R)-1-[(4-chlorophenyl)methoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 878733
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 4084169
1-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-phenylmethoxypropan-2-ol
CID 56780820
1-[(2S)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-one
CID 95357977
(2R)-1-[2-(1-adamantyl)ethoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 7482174
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1-ethylimidazol-2-yl)methoxy]propan-2-ol
CID 90335262
1-ethoxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol
CID 63933575
(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 111107422
1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53346846
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol?
The IUPAC name of 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol (CID 129062379) is 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol.
What is the SMILES notation for 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol?
The canonical SMILES for 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol is Oc1ccc(COCC(O)CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol?
The InChIKey is VWAASTQPGMTOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c21-18-7-5-15(6-8-18)13-23-14-19(22)12-20-10-9-16-3-1-2-4-17(16)11-20/h1-8,19,21-22H,9-14H2.
What are the key properties of 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol?
4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol has a molecular weight of 313.40 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]methyl]phenol is sourced from PubChem (CID 129062379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).