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

C15H18N4O2 — CID 106511823

IUPACN'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESCc1cnc(N(CCN)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N4O2/c1-12-9-14(19(20)21)15(17-10-12)18(8-7-16)11-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11,16H2,1H3
InChIKeyHWWGXYGSQSKSJQ-UHFFFAOYSA-N
MW286.34 g/mol
LogP2.26
Rot. Bonds6

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

N'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 106511823) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is N'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
PubChem CID106511823
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC NameN'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESCc1cnc(N(CCN)Cc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N4O2/c1-12-9-14(19(20)21)15(17-10-12)18(8-7-16)11-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11,16H2,1H3
InChIKeyHWWGXYGSQSKSJQ-UHFFFAOYSA-N
XLogP2.26
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 52.26
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-chloro-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511810
N'-ethyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 114900555
N'-benzyl-N'-(6-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 106511752
N-ethyl-N-[(4-methoxyphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 133384169
6-[benzyl-(2-ethoxy-2-oxoethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 58324474
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
N-benzyl-3-nitro-N-propylpyridin-2-amine
CID 133383842
2-[benzyl-(3-nitro-2-pyridinyl)amino]ethanol
CID 28848522
2-[2-methoxyethyl-(5-methyl-3-nitro-2-pyridinyl)amino]acetic acid
CID 66280014
N'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine
CID 106511814
N'-benzyl-N'-(3-methyl-2-pyridinyl)ethane-1,2-diamine
CID 62255300

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine (CID 106511823) is N'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine is Cc1cnc(N(CCN)Cc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is HWWGXYGSQSKSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-12-9-14(19(20)21)15(17-10-12)18(8-7-16)11-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11,16H2,1H3.
What are the key properties of N'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine?
N'-benzyl-N'-(5-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 286.34 g/mol, XLogP of 2.26, 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-methyl-3-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 106511823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).