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

C15H17ClFN3O2 — CID 17291539

IUPACN-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(NCCNCc2ccc(F)cc2)cc1
InChIInChI=1S/C15H16FN3O2.ClH/c16-13-3-1-12(2-4-13)11-17-9-10-18-14-5-7-15(8-6-14)19(20)21;/h1-8,17-18H,9-11H2;1H
InChIKeyCLHPSZDXGVLUAF-UHFFFAOYSA-N
MW325.77 g/mol
LogP3.36
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride (PubChem CID 17291539) has the molecular formula C15H17ClFN3O2 and a molecular weight of 325.77 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
PubChem CID17291539
Molecular FormulaC15H17ClFN3O2
Molecular Weight325.77 g/mol
Exact Mass325.10
IUPAC NameN-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(NCCNCc2ccc(F)cc2)cc1
InChIInChI=1S/C15H16FN3O2.ClH/c16-13-3-1-12(2-4-13)11-17-9-10-18-14-5-7-15(8-6-14)19(20)21;/h1-8,17-18H,9-11H2;1H
InChIKeyCLHPSZDXGVLUAF-UHFFFAOYSA-N
XLogP3.36
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid
CID 17157967
N'-(2-chloro-4-nitrophenyl)-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17292360
1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 38233006
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717790
N'-(4-nitrophenyl)-N-[(4-prop-2-enoxyphenyl)methyl]ethane-1,2-diamine
CID 4717853
2-(4-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
CID 17367876
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291607
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717829
N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 17157962
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722316
N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60874829

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride (CID 17291539) is N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride is Cl.O=[N+]([O-])c1ccc(NCCNCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?
The InChIKey is CLHPSZDXGVLUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2.ClH/c16-13-3-1-12(2-4-13)11-17-9-10-18-14-5-7-15(8-6-14)19(20)21;/h1-8,17-18H,9-11H2;1H.
What are the key properties of N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?
N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 325.77 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17291539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).