1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate

C20H22BCuF4N4 — CID 139182393

IUPAC1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate
SMILESF[B-](F)(F)F.[Cu+].c1ccc(CCNc2ccccc2NCCc2ccccn2)nc1
InChIInChI=1S/C20H22N4.BF4.Cu/c1-2-10-20(24-16-12-18-8-4-6-14-22-18)19(9-1)23-15-11-17-7-3-5-13-21-17;2-1(3,4)5;/h1-10,13-14,23-24H,11-12,15-16H2;;/q;-1;+1
InChIKeyOHYOXBDACTXDJJ-UHFFFAOYSA-N
MW468.77 g/mol
LogP5.08
Rot. Bonds8

About 1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate

1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate (PubChem CID 139182393) has the molecular formula C20H22BCuF4N4 and a molecular weight of 468.77 g/mol. Its IUPAC name is 1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate.

Molecular Properties

Compound Name1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate
PubChem CID139182393
Molecular FormulaC20H22BCuF4N4
Molecular Weight468.77 g/mol
Exact Mass468.12
IUPAC Name1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate
SMILESF[B-](F)(F)F.[Cu+].c1ccc(CCNc2ccccc2NCCc2ccccn2)nc1
InChIInChI=1S/C20H22N4.BF4.Cu/c1-2-10-20(24-16-12-18-8-4-6-14-22-18)19(9-1)23-15-11-17-7-3-5-13-21-17;2-1(3,4)5;/h1-10,13-14,23-24H,11-12,15-16H2;;/q;-1;+1
InChIKeyOHYOXBDACTXDJJ-UHFFFAOYSA-N
XLogP5.08
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-N-(2-pyridin-2-ylethyl)aniline
CID 61076812
2-methylsulfanyl-N-(2-pyridin-2-ylethyl)aniline
CID 107644767
2-(2-pyridin-2-ylethylamino)benzamide
CID 70453940
5-chloro-2-fluoro-N-(2-pyridin-2-ylethyl)aniline
CID 60864899
2,4-dibromo-N-(2-pyridin-2-ylethyl)aniline
CID 54952691
2,5-dimethyl-N-(2-pyridin-2-ylethyl)aniline
CID 60720537
4-bromo-N-(2-pyridin-2-ylethyl)-2-(trifluoromethyl)aniline
CID 60864182
4-bromo-5-fluoro-1-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 66110681
4-bromo-2-N-(2-pyridin-2-ylethyl)benzene-1,2-diamine
CID 65343240
2-chloro-4-fluoro-N-(2-pyridin-2-ylethyl)aniline
CID 60721568
4-N-(2-pyridin-2-ylethyl)pyridine-3,4-diamine
CID 28902053
2-methyl-N-(3-pyridin-2-ylpropyl)aniline
CID 83456107

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate?
The IUPAC name of 1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate (CID 139182393) is 1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate.
What is the SMILES notation for 1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate?
The canonical SMILES for 1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate is F[B-](F)(F)F.[Cu+].c1ccc(CCNc2ccccc2NCCc2ccccn2)nc1.
What is the InChIKey of 1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate?
The InChIKey is OHYOXBDACTXDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4.BF4.Cu/c1-2-10-20(24-16-12-18-8-4-6-14-22-18)19(9-1)23-15-11-17-7-3-5-13-21-17;2-1(3,4)5;/h1-10,13-14,23-24H,11-12,15-16H2;;/q;-1;+1.
What are the key properties of 1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate?
1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate has a molecular weight of 468.77 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(2-pyridin-2-ylethyl)benzene-1,2-diamine;copper(1+);tetrafluoroborate is sourced from PubChem (CID 139182393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).