N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine

C12H18N4O2 — CID 66278299

IUPACN-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine
SMILESCc1cnc(NCCCNC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N4O2/c1-9-7-11(16(17)18)12(15-8-9)14-6-2-5-13-10-3-4-10/h7-8,10,13H,2-6H2,1H3,(H,14,15)
InChIKeyIBXUJXNGZLMVPQ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.85
Rot. Bonds7

About N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine

N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine (PubChem CID 66278299) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine
PubChem CID66278299
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC NameN-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine
SMILESCc1cnc(NCCCNC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N4O2/c1-9-7-11(16(17)18)12(15-8-9)14-6-2-5-13-10-3-4-10/h7-8,10,13H,2-6H2,1H3,(H,14,15)
InChIKeyIBXUJXNGZLMVPQ-UHFFFAOYSA-N
XLogP1.85
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 104508181
N-cyclopropyl-5-methyl-3-nitropyridin-2-amine
CID 46738807
N'-(3-bromo-5-methyl-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 105367269
2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 65439508
5-[(5-methyl-3-nitro-2-pyridinyl)amino]pentan-2-ol
CID 107269289
5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine
CID 115715841
N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 79534716
5-methyl-3-nitro-N-[2-(oxolan-2-yl)ethyl]pyridin-2-amine
CID 66278945
N-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]acetamide
CID 66281352
4-[(5-methyl-3-nitro-2-pyridinyl)amino]butan-2-ol
CID 66281150
2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea
CID 79035548
5-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 66280499

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine?
The IUPAC name of N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine (CID 66278299) is N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine.
What is the SMILES notation for N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine?
The canonical SMILES for N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine is Cc1cnc(NCCCNC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine?
The InChIKey is IBXUJXNGZLMVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-9-7-11(16(17)18)12(15-8-9)14-6-2-5-13-10-3-4-10/h7-8,10,13H,2-6H2,1H3,(H,14,15).
What are the key properties of N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine?
N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine has a molecular weight of 250.30 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine is sourced from PubChem (CID 66278299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).