1-N,1-N-bis(4-bromophenyl)-2-N-methyl-3-piperazin-1-ylpropane-1,2-diamine

C20H26Br2N4 — CID 176586340

IUPAC1-N,1-N-bis(4-bromophenyl)-2-N-methyl-3-piperazin-1-ylpropane-1,2-diamine
SMILESCNC(CN1CCNCC1)CN(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H26Br2N4/c1-23-18(14-25-12-10-24-11-13-25)15-26(19-6-2-16(21)3-7-19)20-8-4-17(22)5-9-20/h2-9,18,23-24H,10-15H2,1H3
InChIKeyYBBDZTMMPGINBD-UHFFFAOYSA-N
MW482.26 g/mol
LogP3.84
Rot. Bonds7

About 1-N,1-N-bis(4-bromophenyl)-2-N-methyl-3-piperazin-1-ylpropane-1,2-diamine

1-N,1-N-bis(4-bromophenyl)-2-N-methyl-3-piperazin-1-ylpropane-1,2-diamine (PubChem CID 176586340) has the molecular formula C20H26Br2N4 and a molecular weight of 482.26 g/mol. Its IUPAC name is 1-N,1-N-bis(4-bromophenyl)-2-N-methyl-3-piperazin-1-ylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N-bis(4-bromophenyl)-2-N-methyl-3-piperazin-1-ylpropane-1,2-diamine
PubChem CID176586340
Molecular FormulaC20H26Br2N4
Molecular Weight482.26 g/mol
Exact Mass480.05
IUPAC Name1-N,1-N-bis(4-bromophenyl)-2-N-methyl-3-piperazin-1-ylpropane-1,2-diamine
SMILESCNC(CN1CCNCC1)CN(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H26Br2N4/c1-23-18(14-25-12-10-24-11-13-25)15-26(19-6-2-16(21)3-7-19)20-8-4-17(22)5-9-20/h2-9,18,23-24H,10-15H2,1H3
InChIKeyYBBDZTMMPGINBD-UHFFFAOYSA-N
XLogP3.84
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.26
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-bis(4-bromophenyl)-2-N-methyl-3-piperazin-1-ylpropane-1,2-diamine?
The IUPAC name of 1-N,1-N-bis(4-bromophenyl)-2-N-methyl-3-piperazin-1-ylpropane-1,2-diamine (CID 176586340) is 1-N,1-N-bis(4-bromophenyl)-2-N-methyl-3-piperazin-1-ylpropane-1,2-diamine.
What is the SMILES notation for 1-N,1-N-bis(4-bromophenyl)-2-N-methyl-3-piperazin-1-ylpropane-1,2-diamine?
The canonical SMILES for 1-N,1-N-bis(4-bromophenyl)-2-N-methyl-3-piperazin-1-ylpropane-1,2-diamine is CNC(CN1CCNCC1)CN(c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-N,1-N-bis(4-bromophenyl)-2-N-methyl-3-piperazin-1-ylpropane-1,2-diamine?
The InChIKey is YBBDZTMMPGINBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Br2N4/c1-23-18(14-25-12-10-24-11-13-25)15-26(19-6-2-16(21)3-7-19)20-8-4-17(22)5-9-20/h2-9,18,23-24H,10-15H2,1H3.
What are the key properties of 1-N,1-N-bis(4-bromophenyl)-2-N-methyl-3-piperazin-1-ylpropane-1,2-diamine?
1-N,1-N-bis(4-bromophenyl)-2-N-methyl-3-piperazin-1-ylpropane-1,2-diamine has a molecular weight of 482.26 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-bis(4-bromophenyl)-2-N-methyl-3-piperazin-1-ylpropane-1,2-diamine is sourced from PubChem (CID 176586340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).