N-tert-butyl-6-chloro-3-phenylisoquinolin-1-amine

C19H19ClN2 — CID 138972922

IUPACN-tert-butyl-6-chloro-3-phenylisoquinolin-1-amine
SMILESCC(C)(C)Nc1nc(-c2ccccc2)cc2cc(Cl)ccc12
InChIInChI=1S/C19H19ClN2/c1-19(2,3)22-18-16-10-9-15(20)11-14(16)12-17(21-18)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,21,22)
InChIKeyFSFURBZFLIEYER-UHFFFAOYSA-N
MW310.83 g/mol
LogP5.77
Rot. Bonds2

About N-tert-butyl-6-chloro-3-phenylisoquinolin-1-amine

N-tert-butyl-6-chloro-3-phenylisoquinolin-1-amine (PubChem CID 138972922) has the molecular formula C19H19ClN2 and a molecular weight of 310.83 g/mol. Its IUPAC name is N-tert-butyl-6-chloro-3-phenylisoquinolin-1-amine.

Molecular Properties

Compound NameN-tert-butyl-6-chloro-3-phenylisoquinolin-1-amine
PubChem CID138972922
Molecular FormulaC19H19ClN2
Molecular Weight310.83 g/mol
Exact Mass310.12
IUPAC NameN-tert-butyl-6-chloro-3-phenylisoquinolin-1-amine
SMILESCC(C)(C)Nc1nc(-c2ccccc2)cc2cc(Cl)ccc12
InChIInChI=1S/C19H19ClN2/c1-19(2,3)22-18-16-10-9-15(20)11-14(16)12-17(21-18)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,21,22)
InChIKeyFSFURBZFLIEYER-UHFFFAOYSA-N
XLogP5.77
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.83
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-chloro-3-phenylisoquinolin-1-amine?
The IUPAC name of N-tert-butyl-6-chloro-3-phenylisoquinolin-1-amine (CID 138972922) is N-tert-butyl-6-chloro-3-phenylisoquinolin-1-amine.
What is the SMILES notation for N-tert-butyl-6-chloro-3-phenylisoquinolin-1-amine?
The canonical SMILES for N-tert-butyl-6-chloro-3-phenylisoquinolin-1-amine is CC(C)(C)Nc1nc(-c2ccccc2)cc2cc(Cl)ccc12.
What is the InChIKey of N-tert-butyl-6-chloro-3-phenylisoquinolin-1-amine?
The InChIKey is FSFURBZFLIEYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2/c1-19(2,3)22-18-16-10-9-15(20)11-14(16)12-17(21-18)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,21,22).
What are the key properties of N-tert-butyl-6-chloro-3-phenylisoquinolin-1-amine?
N-tert-butyl-6-chloro-3-phenylisoquinolin-1-amine has a molecular weight of 310.83 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-chloro-3-phenylisoquinolin-1-amine is sourced from PubChem (CID 138972922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).