4-[4-[(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine

C23H30N2O — CID 59734346

IUPAC4-[4-[(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine
SMILESCC(C)c1cccc2c1CCN(Cc1ccc(N3CCOCC3)cc1)C2
InChIInChI=1S/C23H30N2O/c1-18(2)22-5-3-4-20-17-24(11-10-23(20)22)16-19-6-8-21(9-7-19)25-12-14-26-15-13-25/h3-9,18H,10-17H2,1-2H3
InChIKeyKCTQTBCZXBXGHL-UHFFFAOYSA-N
MW350.51 g/mol
LogP4.20
Rot. Bonds4

About 4-[4-[(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine

4-[4-[(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine (PubChem CID 59734346) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is 4-[4-[(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine
PubChem CID59734346
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC Name4-[4-[(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine
SMILESCC(C)c1cccc2c1CCN(Cc1ccc(N3CCOCC3)cc1)C2
InChIInChI=1S/C23H30N2O/c1-18(2)22-5-3-4-20-17-24(11-10-23(20)22)16-19-6-8-21(9-7-19)25-12-14-26-15-13-25/h3-9,18H,10-17H2,1-2H3
InChIKeyKCTQTBCZXBXGHL-UHFFFAOYSA-N
XLogP4.20
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine?
The IUPAC name of 4-[4-[(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine (CID 59734346) is 4-[4-[(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine?
The canonical SMILES for 4-[4-[(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine is CC(C)c1cccc2c1CCN(Cc1ccc(N3CCOCC3)cc1)C2.
What is the InChIKey of 4-[4-[(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine?
The InChIKey is KCTQTBCZXBXGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O/c1-18(2)22-5-3-4-20-17-24(11-10-23(20)22)16-19-6-8-21(9-7-19)25-12-14-26-15-13-25/h3-9,18H,10-17H2,1-2H3.
What are the key properties of 4-[4-[(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine?
4-[4-[(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine has a molecular weight of 350.51 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine is sourced from PubChem (CID 59734346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).