N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine

C13H21N5O2 — CID 134098351

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine
SMILESCN1CCN(CCCNc2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H21N5O2/c1-16-7-9-17(10-8-16)6-2-4-15-12-3-5-14-11-13(12)18(19)20/h3,5,11H,2,4,6-10H2,1H3,(H,14,15)
InChIKeyUXHXGJAIFOEFIW-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.04
Rot. Bonds6

About N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine

N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine (PubChem CID 134098351) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine
PubChem CID134098351
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine
SMILESCN1CCN(CCCNc2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H21N5O2/c1-16-7-9-17(10-8-16)6-2-4-15-12-3-5-14-11-13(12)18(19)20/h3,5,11H,2,4,6-10H2,1H3,(H,14,15)
InChIKeyUXHXGJAIFOEFIW-UHFFFAOYSA-N
XLogP1.04
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.04
H-Bond Donors ≤ 51
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

3-nitro-N-(3-piperazin-1-ylpropyl)pyridin-4-amine
CID 43443436
3-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-4-amine
CID 113234717
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitropyridin-4-amine
CID 47092350
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
N-(5-methylhexyl)-3-nitropyridin-4-amine
CID 79003361
6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222
N-cyclopropyl-N'-(3-nitro-4-pyridinyl)ethane-1,2-diamine
CID 62663408
N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide
CID 114175321
2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
CID 134003510
N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide
CID 51892002
3-nitro-N-(2-pyrazol-1-ylethyl)pyridin-4-amine
CID 54951342

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine (CID 134098351) is N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine is CN1CCN(CCCNc2ccncc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine?
The InChIKey is UXHXGJAIFOEFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-16-7-9-17(10-8-16)6-2-4-15-12-3-5-14-11-13(12)18(19)20/h3,5,11H,2,4,6-10H2,1H3,(H,14,15).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine?
N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine has a molecular weight of 279.34 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine is sourced from PubChem (CID 134098351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).