(2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride

C22H26ClFN2 — CID 159382135

IUPAC(2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride
SMILESC[C@H](CCCCc1cccc(F)c1)NCc1ccc2cnccc2c1.Cl
InChIInChI=1S/C22H25FN2.ClH/c1-17(5-2-3-6-18-7-4-8-22(23)14-18)25-15-19-9-10-21-16-24-12-11-20(21)13-19;/h4,7-14,16-17,25H,2-3,5-6,15H2,1H3;1H/t17-;/m1./s1
InChIKeyBPNIQWAXSJHHMY-UNTBIKODSA-N
MW372.92 g/mol
LogP5.69
Rot. Bonds8

About (2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride

(2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride (PubChem CID 159382135) has the molecular formula C22H26ClFN2 and a molecular weight of 372.92 g/mol. Its IUPAC name is (2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride.

Molecular Properties

Compound Name(2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride
PubChem CID159382135
Molecular FormulaC22H26ClFN2
Molecular Weight372.92 g/mol
Exact Mass372.18
IUPAC Name(2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride
SMILESC[C@H](CCCCc1cccc(F)c1)NCc1ccc2cnccc2c1.Cl
InChIInChI=1S/C22H25FN2.ClH/c1-17(5-2-3-6-18-7-4-8-22(23)14-18)25-15-19-9-10-21-16-24-12-11-20(21)13-19;/h4,7-14,16-17,25H,2-3,5-6,15H2,1H3;1H/t17-;/m1./s1
InChIKeyBPNIQWAXSJHHMY-UNTBIKODSA-N
XLogP5.69
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.92
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine
CID 159200928
(2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine
CID 158414323
N-(isoquinolin-6-ylmethyl)heptan-2-amine
CID 107037843
(2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine
CID 159499848
(2R)-N-(isoquinolin-6-ylmethyl)nonan-2-amine
CID 160577126
(1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride
CID 158232462
(2R)-N-(isoquinolin-6-ylmethyl)-6-(1,2-thiazol-3-yl)hexan-2-amine
CID 157247655
(1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol
CID 157353880
(2R)-N-[(4-methylisoquinolin-6-yl)methyl]-6-phenylhexan-2-amine;hydrochloride
CID 158759020
(2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid
CID 158703446
(5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid;methane
CID 159572075
(2R)-6-phenyl-N-[[5-(trifluoromethyl)isoquinolin-6-yl]methyl]hexan-2-amine
CID 159822400

Frequently Asked Questions

What is the IUPAC name of (2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride?
The IUPAC name of (2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride (CID 159382135) is (2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride.
What is the SMILES notation for (2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride?
The canonical SMILES for (2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride is C[C@H](CCCCc1cccc(F)c1)NCc1ccc2cnccc2c1.Cl.
What is the InChIKey of (2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride?
The InChIKey is BPNIQWAXSJHHMY-UNTBIKODSA-N. The full InChI is InChI=1S/C22H25FN2.ClH/c1-17(5-2-3-6-18-7-4-8-22(23)14-18)25-15-19-9-10-21-16-24-12-11-20(21)13-19;/h4,7-14,16-17,25H,2-3,5-6,15H2,1H3;1H/t17-;/m1./s1.
What are the key properties of (2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride?
(2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride has a molecular weight of 372.92 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride is sourced from PubChem (CID 159382135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).