7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine

C16H14BrN3 — CID 16680702

IUPAC7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine
SMILESNc1nccc2ccc(NCc3cccc(Br)c3)cc12
InChIInChI=1S/C16H14BrN3/c17-13-3-1-2-11(8-13)10-20-14-5-4-12-6-7-19-16(18)15(12)9-14/h1-9,20H,10H2,(H2,18,19)
InChIKeyPLGCSVDCLCLBIF-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.19
Rot. Bonds3

About 7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine

7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine (PubChem CID 16680702) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine.

Molecular Properties

Compound Name7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine
PubChem CID16680702
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC Name7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine
SMILESNc1nccc2ccc(NCc3cccc(Br)c3)cc12
InChIInChI=1S/C16H14BrN3/c17-13-3-1-2-11(8-13)10-20-14-5-4-12-6-7-19-16(18)15(12)9-14/h1-9,20H,10H2,(H2,18,19)
InChIKeyPLGCSVDCLCLBIF-UHFFFAOYSA-N
XLogP4.19
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine?
The IUPAC name of 7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine (CID 16680702) is 7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine.
What is the SMILES notation for 7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine?
The canonical SMILES for 7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine is Nc1nccc2ccc(NCc3cccc(Br)c3)cc12.
What is the InChIKey of 7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine?
The InChIKey is PLGCSVDCLCLBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c17-13-3-1-2-11(8-13)10-20-14-5-4-12-6-7-19-16(18)15(12)9-14/h1-9,20H,10H2,(H2,18,19).
What are the key properties of 7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine?
7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine has a molecular weight of 328.21 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine is sourced from PubChem (CID 16680702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).