(2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine

C28H30N2 — CID 159200928

IUPAC(2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine
SMILESC[C@H](CCCCc1ccc(-c2ccccc2)cc1)NCc1ccc2cnccc2c1
InChIInChI=1S/C28H30N2/c1-22(30-20-24-13-16-28-21-29-18-17-27(28)19-24)7-5-6-8-23-11-14-26(15-12-23)25-9-3-2-4-10-25/h2-4,9-19,21-22,30H,5-8,20H2,1H3/t22-/m1/s1
InChIKeySPMINLOOURXWIZ-JOCHJYFZSA-N
MW394.56 g/mol
LogP6.79
Rot. Bonds9

About (2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine

(2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine (PubChem CID 159200928) has the molecular formula C28H30N2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine.

Molecular Properties

Compound Name(2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine
PubChem CID159200928
Molecular FormulaC28H30N2
Molecular Weight394.56 g/mol
Exact Mass394.24
IUPAC Name(2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine
SMILESC[C@H](CCCCc1ccc(-c2ccccc2)cc1)NCc1ccc2cnccc2c1
InChIInChI=1S/C28H30N2/c1-22(30-20-24-13-16-28-21-29-18-17-27(28)19-24)7-5-6-8-23-11-14-26(15-12-23)25-9-3-2-4-10-25/h2-4,9-19,21-22,30H,5-8,20H2,1H3/t22-/m1/s1
InChIKeySPMINLOOURXWIZ-JOCHJYFZSA-N
XLogP6.79
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.79
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)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine
CID 158414323
(2R)-N-(isoquinolin-6-ylmethyl)-6-thiophen-3-ylhexan-2-amine
CID 159499848
N-(isoquinolin-6-ylmethyl)heptan-2-amine
CID 107037843
(1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride
CID 158232462
(2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride
CID 159382135
(2R)-N-(isoquinolin-6-ylmethyl)nonan-2-amine
CID 160577126
(2R)-N-(isoquinolin-6-ylmethyl)-6-(1,2-thiazol-3-yl)hexan-2-amine
CID 157247655
(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
(1S,5R)-1-(4-fluorophenyl)-5-(isoquinolin-6-ylmethylamino)hexan-1-ol
CID 157353880
(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)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine?
The IUPAC name of (2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine (CID 159200928) is (2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine.
What is the SMILES notation for (2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine?
The canonical SMILES for (2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine is C[C@H](CCCCc1ccc(-c2ccccc2)cc1)NCc1ccc2cnccc2c1.
What is the InChIKey of (2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine?
The InChIKey is SPMINLOOURXWIZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30N2/c1-22(30-20-24-13-16-28-21-29-18-17-27(28)19-24)7-5-6-8-23-11-14-26(15-12-23)25-9-3-2-4-10-25/h2-4,9-19,21-22,30H,5-8,20H2,1H3/t22-/m1/s1.
What are the key properties of (2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine?
(2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine has a molecular weight of 394.56 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine is sourced from PubChem (CID 159200928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).