2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid

C17H23NO4 — CID 23724275

IUPAC2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc2c(c1)CCN(C1CCCCC1)C2
InChIInChI=1S/C15H21N.C2H2O4/c1-2-8-15(9-3-1)16-11-10-13-6-4-5-7-14(13)12-16;3-1(4)2(5)6/h4-7,15H,1-3,8-12H2;(H,3,4)(H,5,6)
InChIKeyABUUHULWYYINSL-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.53
Rot. Bonds1

About 2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid

2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid (PubChem CID 23724275) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid.

Molecular Properties

Compound Name2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid
PubChem CID23724275
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc2c(c1)CCN(C1CCCCC1)C2
InChIInChI=1S/C15H21N.C2H2O4/c1-2-8-15(9-3-1)16-11-10-13-6-4-5-7-14(13)12-16;3-1(4)2(5)6/h4-7,15H,1-3,8-12H2;(H,3,4)(H,5,6)
InChIKeyABUUHULWYYINSL-UHFFFAOYSA-N
XLogP2.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone;oxalic acid
CID 16196329
1-Benzyl-4-(2-phenylpropyl)piperazine;oxalic acid
CID 23724195
1-(2-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948901
1-(4-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948905
4-(1-Azepanyl)-1'-benzyl-1,4'-bipiperidine oxalate
CID 2912655
CID 11948730
CID 11948730
1-Benzhydryl-4-benzylpiperazine;oxalic acid
CID 23724260
(3,4-Dihydro-1H-isoquinolin-2-yl)-acetic acid
CID 1514441
1-Cycloheptyl-4-[2-(trifluoromethyl)benzyl]piperazine oxalate
CID 2879928
N-benzyl-1-cyclopentyl-N-(2-phenylethyl)-4-piperidinamine oxalate
CID 2911426
1-Benzyl-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 16189256
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylethylamino)ethanone;oxalic acid
CID 16195935

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid?
The IUPAC name of 2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid (CID 23724275) is 2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid.
What is the SMILES notation for 2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid?
The canonical SMILES for 2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid is O=C(O)C(=O)O.c1ccc2c(c1)CCN(C1CCCCC1)C2.
What is the InChIKey of 2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid?
The InChIKey is ABUUHULWYYINSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N.C2H2O4/c1-2-8-15(9-3-1)16-11-10-13-6-4-5-7-14(13)12-16;3-1(4)2(5)6/h4-7,15H,1-3,8-12H2;(H,3,4)(H,5,6).
What are the key properties of 2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid?
2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid has a molecular weight of 305.37 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid is sourced from PubChem (CID 23724275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).