N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine

C28H31N5 — CID 101205113

IUPACN-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
SMILESc1ccc(CN(CCCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C28H31N5/c1-2-11-25(12-3-1)21-32(22-26-13-4-7-16-29-26)19-10-20-33(23-27-14-5-8-17-30-27)24-28-15-6-9-18-31-28/h1-9,11-18H,10,19-24H2
InChIKeyIMWQEUXQQBIXEG-UHFFFAOYSA-N
MW437.59 g/mol
LogP4.97
Rot. Bonds12

About N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine

N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine (PubChem CID 101205113) has the molecular formula C28H31N5 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
PubChem CID101205113
Molecular FormulaC28H31N5
Molecular Weight437.59 g/mol
Exact Mass437.26
IUPAC NameN-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
SMILESc1ccc(CN(CCCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C28H31N5/c1-2-11-25(12-3-1)21-32(22-26-13-4-7-16-29-26)19-10-20-33(23-27-14-5-8-17-30-27)24-28-15-6-9-18-31-28/h1-9,11-18H,10,19-24H2
InChIKeyIMWQEUXQQBIXEG-UHFFFAOYSA-N
XLogP4.97
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
N'-benzyl-N'-(2-pyridin-2-ylethyl)propane-1,3-diamine
CID 107367067
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
CID 67061848
N,N,N',N'-tetrabenzylpentane-1,5-diamine
CID 134925977
N-benzyl-N-(2-chloroethyl)-2-pyridin-2-ylethanamine;hydrochloride
CID 3053599
N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine
CID 102022894
2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid
CID 101459519
2-phenylsulfanyl-N,N-bis(pyridin-2-ylmethyl)ethanamine
CID 140747992
2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol
CID 15532866
copper;bis(N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine);hydrogen peroxide
CID 58058036

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine (CID 101205113) is N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine is c1ccc(CN(CCCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)cc1.
What is the InChIKey of N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine?
The InChIKey is IMWQEUXQQBIXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5/c1-2-11-25(12-3-1)21-32(22-26-13-4-7-16-29-26)19-10-20-33(23-27-14-5-8-17-30-27)24-28-15-6-9-18-31-28/h1-9,11-18H,10,19-24H2.
What are the key properties of N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine?
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine has a molecular weight of 437.59 g/mol, XLogP of 4.97, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 101205113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).