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

C16H20Cl2N4O4 — CID 51041227

IUPACN,N'-bis[(4-nitrophenyl)methyl]ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(CNCCNCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N4O4.2ClH/c21-19(22)15-5-1-13(2-6-15)11-17-9-10-18-12-14-3-7-16(8-4-14)20(23)24;;/h1-8,17-18H,9-12H2;2*1H
InChIKeyXMJFNMBLKJNJLI-UHFFFAOYSA-N
MW403.27 g/mol
LogP3.23
Rot. Bonds9

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

N,N'-bis[(4-nitrophenyl)methyl]ethane-1,2-diamine;dihydrochloride (PubChem CID 51041227) has the molecular formula C16H20Cl2N4O4 and a molecular weight of 403.27 g/mol. Its IUPAC name is N,N'-bis[(4-nitrophenyl)methyl]ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN,N'-bis[(4-nitrophenyl)methyl]ethane-1,2-diamine;dihydrochloride
PubChem CID51041227
Molecular FormulaC16H20Cl2N4O4
Molecular Weight403.27 g/mol
Exact Mass402.09
IUPAC NameN,N'-bis[(4-nitrophenyl)methyl]ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc(CNCCNCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N4O4.2ClH/c21-19(22)15-5-1-13(2-6-15)11-17-9-10-18-12-14-3-7-16(8-4-14)20(23)24;;/h1-8,17-18H,9-12H2;2*1H
InChIKeyXMJFNMBLKJNJLI-UHFFFAOYSA-N
XLogP3.23
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-Methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 60509567
4-nitro-N-(4-{[(4-nitrophenyl)amino]methyl}benzyl)aniline
CID 23656762
N-benzyl-2-nitroaniline
CID 521800
N-benzyl-4-nitroaniline
CID 84342
Benzenemethanamine, 4-nitro-N-propyl-, hydrochloride (1:1)
CID 109563
1-[(4-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 2162901
4-fluoro-2-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 791676
2-(4-Nitrophenyl)-4a,5,6,7,8,8a-hexahydroquinoxaline 1,4-dioxide
CID 2966200
1-[(4-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine
CID 9514475
1-[2-(4-Nitrophenyl)ethyl]piperazine
CID 14985965
1-(4-Nitrophenyl)-4-(4-nitrophenethyl)piperazine
CID 21278908
1-[2-(4-Nitrophenyl)ethyl]-4-phenylpiperazine
CID 44328165

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(4-nitrophenyl)methyl]ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N,N'-bis[(4-nitrophenyl)methyl]ethane-1,2-diamine;dihydrochloride (CID 51041227) is N,N'-bis[(4-nitrophenyl)methyl]ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N,N'-bis[(4-nitrophenyl)methyl]ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N,N'-bis[(4-nitrophenyl)methyl]ethane-1,2-diamine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc(CNCCNCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N,N'-bis[(4-nitrophenyl)methyl]ethane-1,2-diamine;dihydrochloride?
The InChIKey is XMJFNMBLKJNJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4.2ClH/c21-19(22)15-5-1-13(2-6-15)11-17-9-10-18-12-14-3-7-16(8-4-14)20(23)24;;/h1-8,17-18H,9-12H2;2*1H.
What are the key properties of N,N'-bis[(4-nitrophenyl)methyl]ethane-1,2-diamine;dihydrochloride?
N,N'-bis[(4-nitrophenyl)methyl]ethane-1,2-diamine;dihydrochloride has a molecular weight of 403.27 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(4-nitrophenyl)methyl]ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 51041227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).