4-chloro-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol

C17H18ClNO — CID 82974304

IUPAC4-chloro-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol
SMILESCC1CCc2ccccc2N1Cc1cc(Cl)ccc1O
InChIInChI=1S/C17H18ClNO/c1-12-6-7-13-4-2-3-5-16(13)19(12)11-14-10-15(18)8-9-17(14)20/h2-5,8-10,12,20H,6-7,11H2,1H3
InChIKeyWJPGSROAYVEIRD-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.39
Rot. Bonds2

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

4-chloro-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol (PubChem CID 82974304) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-chloro-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol
PubChem CID82974304
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name4-chloro-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol
SMILESCC1CCc2ccccc2N1Cc1cc(Cl)ccc1O
InChIInChI=1S/C17H18ClNO/c1-12-6-7-13-4-2-3-5-16(13)19(12)11-14-10-15(18)8-9-17(14)20/h2-5,8-10,12,20H,6-7,11H2,1H3
InChIKeyWJPGSROAYVEIRD-UHFFFAOYSA-N
XLogP4.39
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 ≤ 54.39
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol?
The IUPAC name of 4-chloro-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol (CID 82974304) is 4-chloro-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol is CC1CCc2ccccc2N1Cc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol?
The InChIKey is WJPGSROAYVEIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-12-6-7-13-4-2-3-5-16(13)19(12)11-14-10-15(18)8-9-17(14)20/h2-5,8-10,12,20H,6-7,11H2,1H3.
What are the key properties of 4-chloro-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol?
4-chloro-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol has a molecular weight of 287.79 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol is sourced from PubChem (CID 82974304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).