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

C16H17NO — CID 6456126

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol
SMILESOc1cccc(CN2CCc3ccccc3C2)c1
InChIInChI=1S/C16H17NO/c18-16-7-3-4-13(10-16)11-17-9-8-14-5-1-2-6-15(14)12-17/h1-7,10,18H,8-9,11-12H2
InChIKeyLWYYVXYAPUGZEZ-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.95
Rot. Bonds2

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

3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol (PubChem CID 6456126) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol
PubChem CID6456126
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol
SMILESOc1cccc(CN2CCc3ccccc3C2)c1
InChIInChI=1S/C16H17NO/c18-16-7-3-4-13(10-16)11-17-9-8-14-5-1-2-6-15(14)12-17/h1-7,10,18H,8-9,11-12H2
InChIKeyLWYYVXYAPUGZEZ-UHFFFAOYSA-N
XLogP2.95
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol (CID 6456126) is 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol is Oc1cccc(CN2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol?
The InChIKey is LWYYVXYAPUGZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c18-16-7-3-4-13(10-16)11-17-9-8-14-5-1-2-6-15(14)12-17/h1-7,10,18H,8-9,11-12H2.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol?
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol has a molecular weight of 239.32 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol is sourced from PubChem (CID 6456126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).