2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromo-N-methylaniline

C20H21BrN4 — CID 71033744

IUPAC2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromo-N-methylaniline
SMILESCNc1ccc(Br)cc1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C20H21BrN4/c1-22-20-9-8-17(21)12-16(20)13-25(14-18-6-2-4-10-23-18)15-19-7-3-5-11-24-19/h2-12,22H,13-15H2,1H3
InChIKeyKPVNOEXYYJLOHZ-UHFFFAOYSA-N
MW397.32 g/mol
LogP4.48
Rot. Bonds7

About 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromo-N-methylaniline

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromo-N-methylaniline (PubChem CID 71033744) has the molecular formula C20H21BrN4 and a molecular weight of 397.32 g/mol. Its IUPAC name is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromo-N-methylaniline.

Molecular Properties

Compound Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromo-N-methylaniline
PubChem CID71033744
Molecular FormulaC20H21BrN4
Molecular Weight397.32 g/mol
Exact Mass396.09
IUPAC Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromo-N-methylaniline
SMILESCNc1ccc(Br)cc1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C20H21BrN4/c1-22-20-9-8-17(21)12-16(20)13-25(14-18-6-2-4-10-23-18)15-19-7-3-5-11-24-19/h2-12,22H,13-15H2,1H3
InChIKeyKPVNOEXYYJLOHZ-UHFFFAOYSA-N
XLogP4.48
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
4-bromo-2-(bromomethyl)-N-methyl-N-(pyridin-2-ylmethyl)aniline
CID 114061506
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-N-methylaniline
CID 71033806
2-[(2,5-dibromophenyl)methyl]pyridine
CID 152592828
N-[(2-bromophenyl)methyl]-N-(pyridin-2-ylmethyl)ethanamine
CID 78942264
2-[[bis(pyridin-2-ylmethyl)amino]methyl]aniline
CID 69057347
N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 15846287
2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
CID 139162848
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]pyrazin-2-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 102272513
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424
tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide
CID 139129489

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromo-N-methylaniline?
The IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromo-N-methylaniline (CID 71033744) is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromo-N-methylaniline.
What is the SMILES notation for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromo-N-methylaniline?
The canonical SMILES for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromo-N-methylaniline is CNc1ccc(Br)cc1CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromo-N-methylaniline?
The InChIKey is KPVNOEXYYJLOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4/c1-22-20-9-8-17(21)12-16(20)13-25(14-18-6-2-4-10-23-18)15-19-7-3-5-11-24-19/h2-12,22H,13-15H2,1H3.
What are the key properties of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromo-N-methylaniline?
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromo-N-methylaniline has a molecular weight of 397.32 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromo-N-methylaniline is sourced from PubChem (CID 71033744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).