N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride

C26H25ClFN3O3 — CID 17291638

IUPACN-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(NCCNCc2c(OCc3ccccc3F)ccc3ccccc23)cc1
InChIInChI=1S/C26H24FN3O3.ClH/c27-25-8-4-2-6-20(25)18-33-26-14-9-19-5-1-3-7-23(19)24(26)17-28-15-16-29-21-10-12-22(13-11-21)30(31)32;/h1-14,28-29H,15-18H2;1H
InChIKeyCDHGCYYREOPWRH-UHFFFAOYSA-N
MW481.96 g/mol
LogP6.09
Rot. Bonds10

About N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride

N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride (PubChem CID 17291638) has the molecular formula C26H25ClFN3O3 and a molecular weight of 481.96 g/mol. Its IUPAC name is N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
PubChem CID17291638
Molecular FormulaC26H25ClFN3O3
Molecular Weight481.96 g/mol
Exact Mass481.16
IUPAC NameN-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(NCCNCc2c(OCc3ccccc3F)ccc3ccccc23)cc1
InChIInChI=1S/C26H24FN3O3.ClH/c27-25-8-4-2-6-20(25)18-33-26-14-9-19-5-1-3-7-23(19)24(26)17-28-15-16-29-21-10-12-22(13-11-21)30(31)32;/h1-14,28-29H,15-18H2;1H
InChIKeyCDHGCYYREOPWRH-UHFFFAOYSA-N
XLogP6.09
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.96
LogP ≤ 56.09
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-chloro-4-nitrophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]ethane-1,2-diamine
CID 4722307
N-[(2-methoxynaphthalen-1-yl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291658
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propan-1-amine;hydrochloride
CID 17289991
N-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 17212592
N-ethyl-N'-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine
CID 17215574
N'-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N-methylpropane-1,3-diamine
CID 4721072
1-(4-fluorophenyl)-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]methanamine;hydrochloride
CID 17293230
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717790
2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]ethoxy]ethanol
CID 17155107
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17292449
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-1-pyridin-2-ylmethanamine;hydrochloride
CID 17295594
N',N'-diethyl-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine
CID 17215107

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride (CID 17291638) is N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride is Cl.O=[N+]([O-])c1ccc(NCCNCc2c(OCc3ccccc3F)ccc3ccccc23)cc1.
What is the InChIKey of N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?
The InChIKey is CDHGCYYREOPWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3.ClH/c27-25-8-4-2-6-20(25)18-33-26-14-9-19-5-1-3-7-23(19)24(26)17-28-15-16-29-21-10-12-22(13-11-21)30(31)32;/h1-14,28-29H,15-18H2;1H.
What are the key properties of N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?
N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 481.96 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17291638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).