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

C16H18N4O4 — CID 13205430

IUPACN,N'-bis[(2-nitrophenyl)methyl]ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccccc1CNCCNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O4/c21-19(22)15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20(23)24/h1-8,17-18H,9-12H2
InChIKeyGVGJJCMMQYVJEW-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.38
Rot. Bonds9

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

N,N'-bis[(2-nitrophenyl)methyl]ethane-1,2-diamine (PubChem CID 13205430) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is N,N'-bis[(2-nitrophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis[(2-nitrophenyl)methyl]ethane-1,2-diamine
PubChem CID13205430
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC NameN,N'-bis[(2-nitrophenyl)methyl]ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccccc1CNCCNCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O4/c21-19(22)15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20(23)24/h1-8,17-18H,9-12H2
InChIKeyGVGJJCMMQYVJEW-UHFFFAOYSA-N
XLogP2.38
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.38
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

1-Benzyl-N-(2-nitrophenyl)piperidin-4-amine
CID 81675
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US9205085, Msx-203
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N-benzyl-2-nitroaniline
CID 521800
N-benzyl-4-nitroaniline
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CID 109563
4-fluoro-2-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 791676
AG-690/11820303
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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(2-nitrophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N,N'-bis[(2-nitrophenyl)methyl]ethane-1,2-diamine (CID 13205430) is N,N'-bis[(2-nitrophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis[(2-nitrophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-bis[(2-nitrophenyl)methyl]ethane-1,2-diamine is O=[N+]([O-])c1ccccc1CNCCNCc1ccccc1[N+](=O)[O-].
What is the InChIKey of N,N'-bis[(2-nitrophenyl)methyl]ethane-1,2-diamine?
The InChIKey is GVGJJCMMQYVJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c21-19(22)15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20(23)24/h1-8,17-18H,9-12H2.
What are the key properties of N,N'-bis[(2-nitrophenyl)methyl]ethane-1,2-diamine?
N,N'-bis[(2-nitrophenyl)methyl]ethane-1,2-diamine has a molecular weight of 330.34 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(2-nitrophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 13205430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).