2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol

C18H27NO — CID 82981782

IUPAC2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol
SMILESCCC(c1ccccc1O)N1CCCC2CCCCC21
InChIInChI=1S/C18H27NO/c1-2-16(15-10-4-6-12-18(15)20)19-13-7-9-14-8-3-5-11-17(14)19/h4,6,10,12,14,16-17,20H,2-3,5,7-9,11,13H2,1H3
InChIKeyWDQDBZDKXOBMMY-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.50
Rot. Bonds3

About 2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol

2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol (PubChem CID 82981782) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol.

Molecular Properties

Compound Name2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol
PubChem CID82981782
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol
SMILESCCC(c1ccccc1O)N1CCCC2CCCCC21
InChIInChI=1S/C18H27NO/c1-2-16(15-10-4-6-12-18(15)20)19-13-7-9-14-8-3-5-11-17(14)19/h4,6,10,12,14,16-17,20H,2-3,5,7-9,11,13H2,1H3
InChIKeyWDQDBZDKXOBMMY-UHFFFAOYSA-N
XLogP4.50
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol with MolForge

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Related Compounds

2-[1-(2-pyrrolidin-2-ylpyrrolidin-1-yl)propyl]phenol
CID 62275062
2-[1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]phenol
CID 82983162
1-[1-(2-hydroxyphenyl)propyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382768
2-(2-cyclopentylpyrrolidin-1-yl)-N-methyl-2-phenylethanamine
CID 62435846
1-[1-(2-hydroxyphenyl)propyl]-2-methylpiperidine-4-carboxylic acid
CID 106745298
2-[1-[4-(methoxymethyl)piperidin-1-yl]propyl]phenol
CID 82980997
1-[1-(2-bromophenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4652875
2-[1-(3-aminoazetidin-1-yl)propyl]phenol
CID 65244387
2-[1-(3-phenylpyrrolidin-1-yl)propyl]phenol
CID 82957556
2-[1-[4-(ethylaminomethyl)piperidin-1-yl]propyl]phenol
CID 80551485
2-[1-[methyl-(1-methylpiperidin-4-yl)amino]propyl]phenol
CID 82975221
2-[1-[2-(aminomethyl)pyrrolidin-1-yl]propyl]-4-bromophenol
CID 113284186

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol?
The IUPAC name of 2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol (CID 82981782) is 2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol.
What is the SMILES notation for 2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol?
The canonical SMILES for 2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol is CCC(c1ccccc1O)N1CCCC2CCCCC21.
What is the InChIKey of 2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol?
The InChIKey is WDQDBZDKXOBMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-2-16(15-10-4-6-12-18(15)20)19-13-7-9-14-8-3-5-11-17(14)19/h4,6,10,12,14,16-17,20H,2-3,5,7-9,11,13H2,1H3.
What are the key properties of 2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol?
2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol has a molecular weight of 273.42 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propyl]phenol is sourced from PubChem (CID 82981782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).