6-(4-aminocyclohexyl)oxy-4-phenylisoquinolin-1-amine

C21H23N3O — CID 122495360

IUPAC6-(4-aminocyclohexyl)oxy-4-phenylisoquinolin-1-amine
SMILESNc1ncc(-c2ccccc2)c2cc(OC3CCC(N)CC3)ccc12
InChIInChI=1S/C21H23N3O/c22-15-6-8-16(9-7-15)25-17-10-11-18-19(12-17)20(13-24-21(18)23)14-4-2-1-3-5-14/h1-5,10-13,15-16H,6-9,22H2,(H2,23,24)
InChIKeyLMEVYBBVWRHOGP-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.13
Rot. Bonds3

About 6-(4-aminocyclohexyl)oxy-4-phenylisoquinolin-1-amine

6-(4-aminocyclohexyl)oxy-4-phenylisoquinolin-1-amine (PubChem CID 122495360) has the molecular formula C21H23N3O and a molecular weight of 333.43 g/mol. Its IUPAC name is 6-(4-aminocyclohexyl)oxy-4-phenylisoquinolin-1-amine.

Molecular Properties

Compound Name6-(4-aminocyclohexyl)oxy-4-phenylisoquinolin-1-amine
PubChem CID122495360
Molecular FormulaC21H23N3O
Molecular Weight333.43 g/mol
Exact Mass333.18
IUPAC Name6-(4-aminocyclohexyl)oxy-4-phenylisoquinolin-1-amine
SMILESNc1ncc(-c2ccccc2)c2cc(OC3CCC(N)CC3)ccc12
InChIInChI=1S/C21H23N3O/c22-15-6-8-16(9-7-15)25-17-10-11-18-19(12-17)20(13-24-21(18)23)14-4-2-1-3-5-14/h1-5,10-13,15-16H,6-9,22H2,(H2,23,24)
InChIKeyLMEVYBBVWRHOGP-UHFFFAOYSA-N
XLogP4.13
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminocyclohexyl)oxy-4-phenylisoquinolin-1-amine?
The IUPAC name of 6-(4-aminocyclohexyl)oxy-4-phenylisoquinolin-1-amine (CID 122495360) is 6-(4-aminocyclohexyl)oxy-4-phenylisoquinolin-1-amine.
What is the SMILES notation for 6-(4-aminocyclohexyl)oxy-4-phenylisoquinolin-1-amine?
The canonical SMILES for 6-(4-aminocyclohexyl)oxy-4-phenylisoquinolin-1-amine is Nc1ncc(-c2ccccc2)c2cc(OC3CCC(N)CC3)ccc12.
What is the InChIKey of 6-(4-aminocyclohexyl)oxy-4-phenylisoquinolin-1-amine?
The InChIKey is LMEVYBBVWRHOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c22-15-6-8-16(9-7-15)25-17-10-11-18-19(12-17)20(13-24-21(18)23)14-4-2-1-3-5-14/h1-5,10-13,15-16H,6-9,22H2,(H2,23,24).
What are the key properties of 6-(4-aminocyclohexyl)oxy-4-phenylisoquinolin-1-amine?
6-(4-aminocyclohexyl)oxy-4-phenylisoquinolin-1-amine has a molecular weight of 333.43 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminocyclohexyl)oxy-4-phenylisoquinolin-1-amine is sourced from PubChem (CID 122495360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).