N-tert-butyl-6-chloro-3-(4-chlorophenyl)isoquinolin-1-amine

C19H18Cl2N2 — CID 138973833

IUPACN-tert-butyl-6-chloro-3-(4-chlorophenyl)isoquinolin-1-amine
SMILESCC(C)(C)Nc1nc(-c2ccc(Cl)cc2)cc2cc(Cl)ccc12
InChIInChI=1S/C19H18Cl2N2/c1-19(2,3)23-18-16-9-8-15(21)10-13(16)11-17(22-18)12-4-6-14(20)7-5-12/h4-11H,1-3H3,(H,22,23)
InChIKeyJGYKYLJXXXINAT-UHFFFAOYSA-N
MW345.27 g/mol
LogP6.42
Rot. Bonds2

About N-tert-butyl-6-chloro-3-(4-chlorophenyl)isoquinolin-1-amine

N-tert-butyl-6-chloro-3-(4-chlorophenyl)isoquinolin-1-amine (PubChem CID 138973833) has the molecular formula C19H18Cl2N2 and a molecular weight of 345.27 g/mol. Its IUPAC name is N-tert-butyl-6-chloro-3-(4-chlorophenyl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-tert-butyl-6-chloro-3-(4-chlorophenyl)isoquinolin-1-amine
PubChem CID138973833
Molecular FormulaC19H18Cl2N2
Molecular Weight345.27 g/mol
Exact Mass344.08
IUPAC NameN-tert-butyl-6-chloro-3-(4-chlorophenyl)isoquinolin-1-amine
SMILESCC(C)(C)Nc1nc(-c2ccc(Cl)cc2)cc2cc(Cl)ccc12
InChIInChI=1S/C19H18Cl2N2/c1-19(2,3)23-18-16-9-8-15(21)10-13(16)11-17(22-18)12-4-6-14(20)7-5-12/h4-11H,1-3H3,(H,22,23)
InChIKeyJGYKYLJXXXINAT-UHFFFAOYSA-N
XLogP6.42
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.27
LogP ≤ 56.42
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-(4-chlorophenyl)isoquinolin-1-amine?
The IUPAC name of N-tert-butyl-6-chloro-3-(4-chlorophenyl)isoquinolin-1-amine (CID 138973833) is N-tert-butyl-6-chloro-3-(4-chlorophenyl)isoquinolin-1-amine.
What is the SMILES notation for N-tert-butyl-6-chloro-3-(4-chlorophenyl)isoquinolin-1-amine?
The canonical SMILES for N-tert-butyl-6-chloro-3-(4-chlorophenyl)isoquinolin-1-amine is CC(C)(C)Nc1nc(-c2ccc(Cl)cc2)cc2cc(Cl)ccc12.
What is the InChIKey of N-tert-butyl-6-chloro-3-(4-chlorophenyl)isoquinolin-1-amine?
The InChIKey is JGYKYLJXXXINAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2/c1-19(2,3)23-18-16-9-8-15(21)10-13(16)11-17(22-18)12-4-6-14(20)7-5-12/h4-11H,1-3H3,(H,22,23).
What are the key properties of N-tert-butyl-6-chloro-3-(4-chlorophenyl)isoquinolin-1-amine?
N-tert-butyl-6-chloro-3-(4-chlorophenyl)isoquinolin-1-amine has a molecular weight of 345.27 g/mol, XLogP of 6.42, 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-(4-chlorophenyl)isoquinolin-1-amine is sourced from PubChem (CID 138973833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).