7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine

C15H22BrN3O — CID 110456688

IUPAC7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cc(Br)cc2c1CCN(CCN1CCOCC1)C2
InChIInChI=1S/C15H22BrN3O/c16-13-9-12-11-19(2-1-14(12)15(17)10-13)4-3-18-5-7-20-8-6-18/h9-10H,1-8,11,17H2
InChIKeyVOMTUHCCKUAKGN-UHFFFAOYSA-N
MW340.27 g/mol
LogP1.72
Rot. Bonds3

About 7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine

7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 110456688) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is 7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID110456688
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cc(Br)cc2c1CCN(CCN1CCOCC1)C2
InChIInChI=1S/C15H22BrN3O/c16-13-9-12-11-19(2-1-14(12)15(17)10-13)4-3-18-5-7-20-8-6-18/h9-10H,1-8,11,17H2
InChIKeyVOMTUHCCKUAKGN-UHFFFAOYSA-N
XLogP1.72
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine (CID 110456688) is 7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine is Nc1cc(Br)cc2c1CCN(CCN1CCOCC1)C2.
What is the InChIKey of 7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is VOMTUHCCKUAKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c16-13-9-12-11-19(2-1-14(12)15(17)10-13)4-3-18-5-7-20-8-6-18/h9-10H,1-8,11,17H2.
What are the key properties of 7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine?
7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 340.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(2-morpholin-4-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 110456688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).