7-[4-(cyclopropylmethoxy)phenoxy]-N-ethylisoquinolin-3-amine

C21H22N2O2 — CID 68758800

IUPAC7-[4-(cyclopropylmethoxy)phenoxy]-N-ethylisoquinolin-3-amine
SMILESCCNc1cc2ccc(Oc3ccc(OCC4CC4)cc3)cc2cn1
InChIInChI=1S/C21H22N2O2/c1-2-22-21-12-16-5-6-20(11-17(16)13-23-21)25-19-9-7-18(8-10-19)24-14-15-3-4-15/h5-13,15H,2-4,14H2,1H3,(H,22,23)
InChIKeyMKGNDFGDXDEVKQ-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.25
Rot. Bonds7

About 7-[4-(cyclopropylmethoxy)phenoxy]-N-ethylisoquinolin-3-amine

7-[4-(cyclopropylmethoxy)phenoxy]-N-ethylisoquinolin-3-amine (PubChem CID 68758800) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 7-[4-(cyclopropylmethoxy)phenoxy]-N-ethylisoquinolin-3-amine.

Molecular Properties

Compound Name7-[4-(cyclopropylmethoxy)phenoxy]-N-ethylisoquinolin-3-amine
PubChem CID68758800
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name7-[4-(cyclopropylmethoxy)phenoxy]-N-ethylisoquinolin-3-amine
SMILESCCNc1cc2ccc(Oc3ccc(OCC4CC4)cc3)cc2cn1
InChIInChI=1S/C21H22N2O2/c1-2-22-21-12-16-5-6-20(11-17(16)13-23-21)25-19-9-7-18(8-10-19)24-14-15-3-4-15/h5-13,15H,2-4,14H2,1H3,(H,22,23)
InChIKeyMKGNDFGDXDEVKQ-UHFFFAOYSA-N
XLogP5.25
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(cyclopropylmethoxy)phenoxy]-N-ethylisoquinolin-3-amine?
The IUPAC name of 7-[4-(cyclopropylmethoxy)phenoxy]-N-ethylisoquinolin-3-amine (CID 68758800) is 7-[4-(cyclopropylmethoxy)phenoxy]-N-ethylisoquinolin-3-amine.
What is the SMILES notation for 7-[4-(cyclopropylmethoxy)phenoxy]-N-ethylisoquinolin-3-amine?
The canonical SMILES for 7-[4-(cyclopropylmethoxy)phenoxy]-N-ethylisoquinolin-3-amine is CCNc1cc2ccc(Oc3ccc(OCC4CC4)cc3)cc2cn1.
What is the InChIKey of 7-[4-(cyclopropylmethoxy)phenoxy]-N-ethylisoquinolin-3-amine?
The InChIKey is MKGNDFGDXDEVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-2-22-21-12-16-5-6-20(11-17(16)13-23-21)25-19-9-7-18(8-10-19)24-14-15-3-4-15/h5-13,15H,2-4,14H2,1H3,(H,22,23).
What are the key properties of 7-[4-(cyclopropylmethoxy)phenoxy]-N-ethylisoquinolin-3-amine?
7-[4-(cyclopropylmethoxy)phenoxy]-N-ethylisoquinolin-3-amine has a molecular weight of 334.42 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(cyclopropylmethoxy)phenoxy]-N-ethylisoquinolin-3-amine is sourced from PubChem (CID 68758800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).