1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine

C32H30Br2N6 — CID 44598640

IUPAC1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESBrc1cccc(CN(Cc2cccc(CN(Cc3ccccn3)Cc3ccccn3)c2)Cc2cccc(Br)n2)n1
InChIInChI=1S/C32H30Br2N6/c33-31-14-6-12-29(37-31)23-40(24-30-13-7-15-32(34)38-30)20-26-9-5-8-25(18-26)19-39(21-27-10-1-3-16-35-27)22-28-11-2-4-17-36-28/h1-18H,19-24H2
InChIKeyBZLYEPTYOQMWQZ-UHFFFAOYSA-N
MW658.44 g/mol
LogP7.20
Rot. Bonds12

About 1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine

1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine (PubChem CID 44598640) has the molecular formula C32H30Br2N6 and a molecular weight of 658.44 g/mol. Its IUPAC name is 1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
PubChem CID44598640
Molecular FormulaC32H30Br2N6
Molecular Weight658.44 g/mol
Exact Mass656.09
IUPAC Name1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESBrc1cccc(CN(Cc2cccc(CN(Cc3ccccn3)Cc3ccccn3)c2)Cc2cccc(Br)n2)n1
InChIInChI=1S/C32H30Br2N6/c33-31-14-6-12-29(37-31)23-40(24-30-13-7-15-32(34)38-30)20-26-9-5-8-25(18-26)19-39(21-27-10-1-3-16-35-27)22-28-11-2-4-17-36-28/h1-18H,19-24H2
InChIKeyBZLYEPTYOQMWQZ-UHFFFAOYSA-N
XLogP7.20
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.44
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-[[(6-amino-2-pyridinyl)methyl-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]amino]methyl]pyridin-2-amine
CID 44598597
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424
N-[[6-[6-[[benzyl(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 91221880
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine
CID 102314096
1-[3-[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis[(6-methyl-2-pyridinyl)methyl]methanamine
CID 11607609
1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine
CID 57459973
1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-(quinolin-3-ylmethyl)methanamine
CID 3700701
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
N-[(6-bromo-2-pyridinyl)methyl]-N-methyl-1-phenylmethanamine
CID 130604297
[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methanamine
CID 43248751

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine (CID 44598640) is 1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine is Brc1cccc(CN(Cc2cccc(CN(Cc3ccccn3)Cc3ccccn3)c2)Cc2cccc(Br)n2)n1.
What is the InChIKey of 1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The InChIKey is BZLYEPTYOQMWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Br2N6/c33-31-14-6-12-29(37-31)23-40(24-30-13-7-15-32(34)38-30)20-26-9-5-8-25(18-26)19-39(21-27-10-1-3-16-35-27)22-28-11-2-4-17-36-28/h1-18H,19-24H2.
What are the key properties of 1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine has a molecular weight of 658.44 g/mol, XLogP of 7.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 44598640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).