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

C16H16BrCl2N3 — CID 16680799

IUPAC7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine;dihydrochloride
SMILESCl.Cl.Nc1nccc2ccc(NCc3cccc(Br)c3)cc12
InChIInChI=1S/C16H14BrN3.2ClH/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);2*1H
InChIKeyVGBQNXOWEPLBSG-UHFFFAOYSA-N
MW401.14 g/mol
LogP5.04
Rot. Bonds3

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

7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine;dihydrochloride (PubChem CID 16680799) has the molecular formula C16H16BrCl2N3 and a molecular weight of 401.14 g/mol. Its IUPAC name is 7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine;dihydrochloride.

Molecular Properties

Compound Name7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine;dihydrochloride
PubChem CID16680799
Molecular FormulaC16H16BrCl2N3
Molecular Weight401.14 g/mol
Exact Mass398.99
IUPAC Name7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine;dihydrochloride
SMILESCl.Cl.Nc1nccc2ccc(NCc3cccc(Br)c3)cc12
InChIInChI=1S/C16H14BrN3.2ClH/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);2*1H
InChIKeyVGBQNXOWEPLBSG-UHFFFAOYSA-N
XLogP5.04
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.14
LogP ≤ 55.04
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;dihydrochloride?
The IUPAC name of 7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine;dihydrochloride (CID 16680799) is 7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine;dihydrochloride.
What is the SMILES notation for 7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine;dihydrochloride?
The canonical SMILES for 7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine;dihydrochloride is Cl.Cl.Nc1nccc2ccc(NCc3cccc(Br)c3)cc12.
What is the InChIKey of 7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine;dihydrochloride?
The InChIKey is VGBQNXOWEPLBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3.2ClH/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);2*1H.
What are the key properties of 7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine;dihydrochloride?
7-N-[(3-bromophenyl)methyl]isoquinoline-1,7-diamine;dihydrochloride has a molecular weight of 401.14 g/mol, XLogP of 5.04, 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;dihydrochloride is sourced from PubChem (CID 16680799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).