4-bromo-7-chloro-3-cyclopropyl-N-propan-2-ylisoquinolin-1-amine

C15H16BrClN2 — CID 53386691

IUPAC4-bromo-7-chloro-3-cyclopropyl-N-propan-2-ylisoquinolin-1-amine
SMILESCC(C)Nc1nc(C2CC2)c(Br)c2ccc(Cl)cc12
InChIInChI=1S/C15H16BrClN2/c1-8(2)18-15-12-7-10(17)5-6-11(12)13(16)14(19-15)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,18,19)
InChIKeyXMTQHKUJQTXZHU-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.35
Rot. Bonds3

About 4-bromo-7-chloro-3-cyclopropyl-N-propan-2-ylisoquinolin-1-amine

4-bromo-7-chloro-3-cyclopropyl-N-propan-2-ylisoquinolin-1-amine (PubChem CID 53386691) has the molecular formula C15H16BrClN2 and a molecular weight of 339.66 g/mol. Its IUPAC name is 4-bromo-7-chloro-3-cyclopropyl-N-propan-2-ylisoquinolin-1-amine.

Molecular Properties

Compound Name4-bromo-7-chloro-3-cyclopropyl-N-propan-2-ylisoquinolin-1-amine
PubChem CID53386691
Molecular FormulaC15H16BrClN2
Molecular Weight339.66 g/mol
Exact Mass338.02
IUPAC Name4-bromo-7-chloro-3-cyclopropyl-N-propan-2-ylisoquinolin-1-amine
SMILESCC(C)Nc1nc(C2CC2)c(Br)c2ccc(Cl)cc12
InChIInChI=1S/C15H16BrClN2/c1-8(2)18-15-12-7-10(17)5-6-11(12)13(16)14(19-15)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,18,19)
InChIKeyXMTQHKUJQTXZHU-UHFFFAOYSA-N
XLogP5.35
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-chloro-3-cyclopropyl-N-propan-2-ylisoquinolin-1-amine?
The IUPAC name of 4-bromo-7-chloro-3-cyclopropyl-N-propan-2-ylisoquinolin-1-amine (CID 53386691) is 4-bromo-7-chloro-3-cyclopropyl-N-propan-2-ylisoquinolin-1-amine.
What is the SMILES notation for 4-bromo-7-chloro-3-cyclopropyl-N-propan-2-ylisoquinolin-1-amine?
The canonical SMILES for 4-bromo-7-chloro-3-cyclopropyl-N-propan-2-ylisoquinolin-1-amine is CC(C)Nc1nc(C2CC2)c(Br)c2ccc(Cl)cc12.
What is the InChIKey of 4-bromo-7-chloro-3-cyclopropyl-N-propan-2-ylisoquinolin-1-amine?
The InChIKey is XMTQHKUJQTXZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN2/c1-8(2)18-15-12-7-10(17)5-6-11(12)13(16)14(19-15)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 4-bromo-7-chloro-3-cyclopropyl-N-propan-2-ylisoquinolin-1-amine?
4-bromo-7-chloro-3-cyclopropyl-N-propan-2-ylisoquinolin-1-amine has a molecular weight of 339.66 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-chloro-3-cyclopropyl-N-propan-2-ylisoquinolin-1-amine is sourced from PubChem (CID 53386691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).