8-[bis(pyridin-2-ylmethyl)amino]octanoic acid

C20H27N3O2 — CID 67061848

IUPAC8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
SMILESO=C(O)CCCCCCCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C20H27N3O2/c24-20(25)12-4-2-1-3-9-15-23(16-18-10-5-7-13-21-18)17-19-11-6-8-14-22-19/h5-8,10-11,13-14H,1-4,9,12,15-17H2,(H,24,25)
InChIKeyNUBHRRRBXXCAPB-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.90
Rot. Bonds12

About 8-[bis(pyridin-2-ylmethyl)amino]octanoic acid

8-[bis(pyridin-2-ylmethyl)amino]octanoic acid (PubChem CID 67061848) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 8-[bis(pyridin-2-ylmethyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
PubChem CID67061848
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name8-[bis(pyridin-2-ylmethyl)amino]octanoic acid
SMILESO=C(O)CCCCCCCN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C20H27N3O2/c24-20(25)12-4-2-1-3-9-15-23(16-18-10-5-7-13-21-18)17-19-11-6-8-14-22-19/h5-8,10-11,13-14H,1-4,9,12,15-17H2,(H,24,25)
InChIKeyNUBHRRRBXXCAPB-UHFFFAOYSA-N
XLogP3.90
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
CID 90804342
methyl 6-[bis(pyridin-2-ylmethyl)amino]hexanoate
CID 138976785
2-[3-[bis(pyridin-2-ylmethyl)amino]propoxy]acetic acid
CID 101459519
3-[ethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 61010631
3-[[2-(diethylamino)-2-oxoethyl]-(pyridin-2-ylmethyl)amino]propanoic acid
CID 82327071
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
3-[cyanomethyl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82328509
undecyl 8-[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(8-oxo-8-undecoxyoctyl)amino]octanoate
CID 177302508
5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid
CID 141092997
N',N'-bis(pyridin-2-ylmethyl)hexane-1,6-diamine;rhenium;2,2,2-trifluoroacetate
CID 160678360
2-amino-6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexanoic acid
CID 59550352
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901

Frequently Asked Questions

What is the IUPAC name of 8-[bis(pyridin-2-ylmethyl)amino]octanoic acid?
The IUPAC name of 8-[bis(pyridin-2-ylmethyl)amino]octanoic acid (CID 67061848) is 8-[bis(pyridin-2-ylmethyl)amino]octanoic acid.
What is the SMILES notation for 8-[bis(pyridin-2-ylmethyl)amino]octanoic acid?
The canonical SMILES for 8-[bis(pyridin-2-ylmethyl)amino]octanoic acid is O=C(O)CCCCCCCN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 8-[bis(pyridin-2-ylmethyl)amino]octanoic acid?
The InChIKey is NUBHRRRBXXCAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c24-20(25)12-4-2-1-3-9-15-23(16-18-10-5-7-13-21-18)17-19-11-6-8-14-22-19/h5-8,10-11,13-14H,1-4,9,12,15-17H2,(H,24,25).
What are the key properties of 8-[bis(pyridin-2-ylmethyl)amino]octanoic acid?
8-[bis(pyridin-2-ylmethyl)amino]octanoic acid has a molecular weight of 341.45 g/mol, XLogP of 3.90, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(pyridin-2-ylmethyl)amino]octanoic acid is sourced from PubChem (CID 67061848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).