4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol

C17H18ClNO — CID 82975216

IUPAC4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol
SMILESCC(c1cc(Cl)ccc1O)N1CCc2ccccc2C1
InChIInChI=1S/C17H18ClNO/c1-12(16-10-15(18)6-7-17(16)20)19-9-8-13-4-2-3-5-14(13)11-19/h2-7,10,12,20H,8-9,11H2,1H3
InChIKeyDTULBHYYUJLJLY-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.16
Rot. Bonds2

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

4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol (PubChem CID 82975216) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol
PubChem CID82975216
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol
SMILESCC(c1cc(Cl)ccc1O)N1CCc2ccccc2C1
InChIInChI=1S/C17H18ClNO/c1-12(16-10-15(18)6-7-17(16)20)19-9-8-13-4-2-3-5-14(13)11-19/h2-7,10,12,20H,8-9,11H2,1H3
InChIKeyDTULBHYYUJLJLY-UHFFFAOYSA-N
XLogP4.16
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[1-(2,3-dihydroindol-1-yl)ethyl]phenol
CID 82974404
2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol
CID 82979640
4-chloro-2-[1-(4-propan-2-ylpiperazin-1-yl)ethyl]phenol
CID 82976879
4-chloro-2-(1-piperidin-1-ylethyl)phenol
CID 82977404
4-chloro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol
CID 82975278
5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol
CID 82965331
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7787541
4-chloro-2-[1-(2,6-dimethylmorpholin-4-yl)ethyl]phenol
CID 82974210
4-chloro-2-[1-(3,4-dimethylpiperazin-1-yl)ethyl]phenol
CID 82980127
4-chloro-2-[1-(1,1-dioxo-1,4-thiazepan-4-yl)ethyl]phenol
CID 102972079
2-[1-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 178067947
4-bromo-2-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]phenol
CID 82962422

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol?
The IUPAC name of 4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol (CID 82975216) is 4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol.
What is the SMILES notation for 4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol?
The canonical SMILES for 4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol is CC(c1cc(Cl)ccc1O)N1CCc2ccccc2C1.
What is the InChIKey of 4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol?
The InChIKey is DTULBHYYUJLJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-12(16-10-15(18)6-7-17(16)20)19-9-8-13-4-2-3-5-14(13)11-19/h2-7,10,12,20H,8-9,11H2,1H3.
What are the key properties of 4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol?
4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol has a molecular weight of 287.79 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenol is sourced from PubChem (CID 82975216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).