N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

C22H22FN3O3 — CID 4717790

IUPACN-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNCc2ccccc2OCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H22FN3O3/c23-19-7-5-17(6-8-19)16-29-22-4-2-1-3-18(22)15-24-13-14-25-20-9-11-21(12-10-20)26(27)28/h1-12,24-25H,13-16H2
InChIKeyWZTOSFQPPJEMSE-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.51
Rot. Bonds10

About N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 4717790) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
PubChem CID4717790
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC NameN-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNCc2ccccc2OCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H22FN3O3/c23-19-7-5-17(6-8-19)16-29-22-4-2-1-3-18(22)15-24-13-14-25-20-9-11-21(12-10-20)26(27)28/h1-12,24-25H,13-16H2
InChIKeyWZTOSFQPPJEMSE-UHFFFAOYSA-N
XLogP4.51
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126118215
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717839
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717777
N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291539
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4724403
N'-(2-chloro-4-nitrophenyl)-N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4717644
N'-(2-chloro-4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 4717643
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291558
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 17212592
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717829
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291607
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 4716600

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (CID 4717790) is N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNCc2ccccc2OCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is WZTOSFQPPJEMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-19-7-5-17(6-8-19)16-29-22-4-2-1-3-18(22)15-24-13-14-25-20-9-11-21(12-10-20)26(27)28/h1-12,24-25H,13-16H2.
What are the key properties of N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 395.43 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 4717790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).