N'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine

C14H15ClN4O2 — CID 106511810

IUPACN'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESNCCN(Cc1ccccc1)c1ncc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN4O2/c15-12-8-13(19(20)21)14(17-9-12)18(7-6-16)10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10,16H2
InChIKeyONXAEEYPIGPZBS-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.61
Rot. Bonds6

About N'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine

N'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 106511810) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is N'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine
PubChem CID106511810
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC NameN'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESNCCN(Cc1ccccc1)c1ncc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15ClN4O2/c15-12-8-13(19(20)21)14(17-9-12)18(7-6-16)10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10,16H2
InChIKeyONXAEEYPIGPZBS-UHFFFAOYSA-N
XLogP2.61
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511823
N'-benzyl-N'-(6-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511752
N'-benzyl-N'-(5-chloro-3-fluoro-2-pyridinyl)propane-1,3-diamine
CID 107368165
N'-benzyl-N'-(6-nitro-3-pyridinyl)ethane-1,2-diamine
CID 106511813
N'-benzyl-N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511766
2-[benzyl-(3-nitro-2-pyridinyl)amino]ethanol
CID 28848522
N-benzyl-3-nitro-N-propylpyridin-2-amine
CID 133383842
N'-ethyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 114900555
6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 58324474
N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide
CID 120664211
N'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine
CID 106511814
3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 21080966

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine (CID 106511810) is N'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine is NCCN(Cc1ccccc1)c1ncc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is ONXAEEYPIGPZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c15-12-8-13(19(20)21)14(17-9-12)18(7-6-16)10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10,16H2.
What are the key properties of N'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine?
N'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 306.75 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-(5-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 106511810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).