N-[4-(2-fluoropropan-2-yl)phenyl]-6,7-dimethylisoquinolin-1-amine

C20H21FN2 — CID 153387755

IUPACN-[4-(2-fluoropropan-2-yl)phenyl]-6,7-dimethylisoquinolin-1-amine
SMILESCc1cc2ccnc(Nc3ccc(C(C)(C)F)cc3)c2cc1C
InChIInChI=1S/C20H21FN2/c1-13-11-15-9-10-22-19(18(15)12-14(13)2)23-17-7-5-16(6-8-17)20(3,4)21/h5-12H,1-4H3,(H,22,23)
InChIKeyRPGYALQUYASTPW-UHFFFAOYSA-N
MW308.40 g/mol
LogP5.80
Rot. Bonds3

About N-[4-(2-fluoropropan-2-yl)phenyl]-6,7-dimethylisoquinolin-1-amine

N-[4-(2-fluoropropan-2-yl)phenyl]-6,7-dimethylisoquinolin-1-amine (PubChem CID 153387755) has the molecular formula C20H21FN2 and a molecular weight of 308.40 g/mol. Its IUPAC name is N-[4-(2-fluoropropan-2-yl)phenyl]-6,7-dimethylisoquinolin-1-amine.

Molecular Properties

Compound NameN-[4-(2-fluoropropan-2-yl)phenyl]-6,7-dimethylisoquinolin-1-amine
PubChem CID153387755
Molecular FormulaC20H21FN2
Molecular Weight308.40 g/mol
Exact Mass308.17
IUPAC NameN-[4-(2-fluoropropan-2-yl)phenyl]-6,7-dimethylisoquinolin-1-amine
SMILESCc1cc2ccnc(Nc3ccc(C(C)(C)F)cc3)c2cc1C
InChIInChI=1S/C20H21FN2/c1-13-11-15-9-10-22-19(18(15)12-14(13)2)23-17-7-5-16(6-8-17)20(3,4)21/h5-12H,1-4H3,(H,22,23)
InChIKeyRPGYALQUYASTPW-UHFFFAOYSA-N
XLogP5.80
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.40
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluoropropan-2-yl)phenyl]-6,7-dimethylisoquinolin-1-amine?
The IUPAC name of N-[4-(2-fluoropropan-2-yl)phenyl]-6,7-dimethylisoquinolin-1-amine (CID 153387755) is N-[4-(2-fluoropropan-2-yl)phenyl]-6,7-dimethylisoquinolin-1-amine.
What is the SMILES notation for N-[4-(2-fluoropropan-2-yl)phenyl]-6,7-dimethylisoquinolin-1-amine?
The canonical SMILES for N-[4-(2-fluoropropan-2-yl)phenyl]-6,7-dimethylisoquinolin-1-amine is Cc1cc2ccnc(Nc3ccc(C(C)(C)F)cc3)c2cc1C.
What is the InChIKey of N-[4-(2-fluoropropan-2-yl)phenyl]-6,7-dimethylisoquinolin-1-amine?
The InChIKey is RPGYALQUYASTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2/c1-13-11-15-9-10-22-19(18(15)12-14(13)2)23-17-7-5-16(6-8-17)20(3,4)21/h5-12H,1-4H3,(H,22,23).
What are the key properties of N-[4-(2-fluoropropan-2-yl)phenyl]-6,7-dimethylisoquinolin-1-amine?
N-[4-(2-fluoropropan-2-yl)phenyl]-6,7-dimethylisoquinolin-1-amine has a molecular weight of 308.40 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluoropropan-2-yl)phenyl]-6,7-dimethylisoquinolin-1-amine is sourced from PubChem (CID 153387755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).