2-[4-[5-[(E)-ethoxyiminomethyl]isoquinolin-6-yl]phenyl]propan-2-amine

C21H23N3O — CID 11209807

IUPAC2-[4-[5-[(E)-ethoxyiminomethyl]isoquinolin-6-yl]phenyl]propan-2-amine
SMILESCCO/N=C/c1c(-c2ccc(C(C)(C)N)cc2)ccc2cnccc12
InChIInChI=1S/C21H23N3O/c1-4-25-24-14-20-18(10-7-16-13-23-12-11-19(16)20)15-5-8-17(9-6-15)21(2,3)22/h5-14H,4,22H2,1-3H3/b24-14+
InChIKeyJKVLILVHWJDOEH-ZVHZXABRSA-N
MW333.44 g/mol
LogP4.47
Rot. Bonds5

About 2-[4-[5-[(E)-ethoxyiminomethyl]isoquinolin-6-yl]phenyl]propan-2-amine

2-[4-[5-[(E)-ethoxyiminomethyl]isoquinolin-6-yl]phenyl]propan-2-amine (PubChem CID 11209807) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[4-[5-[(E)-ethoxyiminomethyl]isoquinolin-6-yl]phenyl]propan-2-amine.

Molecular Properties

Compound Name2-[4-[5-[(E)-ethoxyiminomethyl]isoquinolin-6-yl]phenyl]propan-2-amine
PubChem CID11209807
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-[4-[5-[(E)-ethoxyiminomethyl]isoquinolin-6-yl]phenyl]propan-2-amine
SMILESCCO/N=C/c1c(-c2ccc(C(C)(C)N)cc2)ccc2cnccc12
InChIInChI=1S/C21H23N3O/c1-4-25-24-14-20-18(10-7-16-13-23-12-11-19(16)20)15-5-8-17(9-6-15)21(2,3)22/h5-14H,4,22H2,1-3H3/b24-14+
InChIKeyJKVLILVHWJDOEH-ZVHZXABRSA-N
XLogP4.47
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(E)-ethoxyiminomethyl]isoquinolin-6-yl]phenyl]propan-2-amine?
The IUPAC name of 2-[4-[5-[(E)-ethoxyiminomethyl]isoquinolin-6-yl]phenyl]propan-2-amine (CID 11209807) is 2-[4-[5-[(E)-ethoxyiminomethyl]isoquinolin-6-yl]phenyl]propan-2-amine.
What is the SMILES notation for 2-[4-[5-[(E)-ethoxyiminomethyl]isoquinolin-6-yl]phenyl]propan-2-amine?
The canonical SMILES for 2-[4-[5-[(E)-ethoxyiminomethyl]isoquinolin-6-yl]phenyl]propan-2-amine is CCO/N=C/c1c(-c2ccc(C(C)(C)N)cc2)ccc2cnccc12.
What is the InChIKey of 2-[4-[5-[(E)-ethoxyiminomethyl]isoquinolin-6-yl]phenyl]propan-2-amine?
The InChIKey is JKVLILVHWJDOEH-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H23N3O/c1-4-25-24-14-20-18(10-7-16-13-23-12-11-19(16)20)15-5-8-17(9-6-15)21(2,3)22/h5-14H,4,22H2,1-3H3/b24-14+.
What are the key properties of 2-[4-[5-[(E)-ethoxyiminomethyl]isoquinolin-6-yl]phenyl]propan-2-amine?
2-[4-[5-[(E)-ethoxyiminomethyl]isoquinolin-6-yl]phenyl]propan-2-amine has a molecular weight of 333.44 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(E)-ethoxyiminomethyl]isoquinolin-6-yl]phenyl]propan-2-amine is sourced from PubChem (CID 11209807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).