N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride

C16H20ClN3O2 — CID 17157962

IUPACN'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(NCCNCCc2ccccc2)cc1
InChIInChI=1S/C16H19N3O2.ClH/c20-19(21)16-8-6-15(7-9-16)18-13-12-17-11-10-14-4-2-1-3-5-14;/h1-9,17-18H,10-13H2;1H
InChIKeyJUUNNFOMEPQCAB-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.26
Rot. Bonds8

About N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride

N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride (PubChem CID 17157962) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
PubChem CID17157962
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC NameN'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(NCCNCCc2ccccc2)cc1
InChIInChI=1S/C16H19N3O2.ClH/c20-19(21)16-8-6-15(7-9-16)18-13-12-17-11-10-14-4-2-1-3-5-14;/h1-9,17-18H,10-13H2;1H
InChIKeyJUUNNFOMEPQCAB-UHFFFAOYSA-N
XLogP3.26
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.26
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

N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
N'-(2-chloro-4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 17158001
N-[(4-fluorophenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291539
N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine
CID 57007665
2-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60976525
3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61221202
3-fluoro-5-nitro-N-(2-phenylethyl)aniline
CID 60877252
4-[[2-(4-nitroanilino)ethylamino]methyl]benzoic acid
CID 17157967
N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 62340877
N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide
CID 43545958

Frequently Asked Questions

What is the IUPAC name of N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride (CID 17157962) is N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride is Cl.O=[N+]([O-])c1ccc(NCCNCCc2ccccc2)cc1.
What is the InChIKey of N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
The InChIKey is JUUNNFOMEPQCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.ClH/c20-19(21)16-8-6-15(7-9-16)18-13-12-17-11-10-14-4-2-1-3-5-14;/h1-9,17-18H,10-13H2;1H.
What are the key properties of N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 321.81 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17157962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).