(2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine

C24H31N3 — CID 158414323

IUPAC(2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine
SMILESC[C@H](CCCCc1ccc(CCN)cc1)NCc1ccc2cnccc2c1
InChIInChI=1S/C24H31N3/c1-19(4-2-3-5-20-6-8-21(9-7-20)12-14-25)27-17-22-10-11-24-18-26-15-13-23(24)16-22/h6-11,13,15-16,18-19,27H,2-5,12,14,17,25H2,1H3/t19-/m1/s1
InChIKeyGZRUJPDKHYDINL-LJQANCHMSA-N
MW361.53 g/mol
LogP4.63
Rot. Bonds10

About (2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine

(2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine (PubChem CID 158414323) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine.

Molecular Properties

Compound Name(2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine
PubChem CID158414323
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC Name(2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine
SMILESC[C@H](CCCCc1ccc(CCN)cc1)NCc1ccc2cnccc2c1
InChIInChI=1S/C24H31N3/c1-19(4-2-3-5-20-6-8-21(9-7-20)12-14-25)27-17-22-10-11-24-18-26-15-13-23(24)16-22/h6-11,13,15-16,18-19,27H,2-5,12,14,17,25H2,1H3/t19-/m1/s1
InChIKeyGZRUJPDKHYDINL-LJQANCHMSA-N
XLogP4.63
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine with MolForge

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Related Compounds

(2R)-N-(isoquinolin-6-ylmethyl)-6-(4-phenylphenyl)hexan-2-amine
CID 159200928
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
(2R)-6-(3-fluorophenyl)-N-(isoquinolin-6-ylmethyl)hexan-2-amine;hydrochloride
CID 159382135
(2R)-N-(isoquinolin-6-ylmethyl)-6-(1,2-thiazol-3-yl)hexan-2-amine
CID 157247655
(1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride
CID 158232462
(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
methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate
CID 107037943
methyl (2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoate
CID 158703448
(2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid
CID 158703446

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine?
The IUPAC name of (2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine (CID 158414323) is (2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine.
What is the SMILES notation for (2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine?
The canonical SMILES for (2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine is C[C@H](CCCCc1ccc(CCN)cc1)NCc1ccc2cnccc2c1.
What is the InChIKey of (2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine?
The InChIKey is GZRUJPDKHYDINL-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31N3/c1-19(4-2-3-5-20-6-8-21(9-7-20)12-14-25)27-17-22-10-11-24-18-26-15-13-23(24)16-22/h6-11,13,15-16,18-19,27H,2-5,12,14,17,25H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine?
(2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine has a molecular weight of 361.53 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[4-(2-aminoethyl)phenyl]-N-(isoquinolin-6-ylmethyl)hexan-2-amine is sourced from PubChem (CID 158414323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).