N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine

C11H19N5O2 — CID 63298314

IUPACN-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine
SMILESCc1ncc([N+](=O)[O-])n1CCN(C)C1CCNC1
InChIInChI=1S/C11H19N5O2/c1-9-13-8-11(16(17)18)15(9)6-5-14(2)10-3-4-12-7-10/h8,10,12H,3-7H2,1-2H3
InChIKeyZGDHJDVSSFZBTP-UHFFFAOYSA-N
MW253.31 g/mol
LogP0.39
Rot. Bonds5

About N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine

N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine (PubChem CID 63298314) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine
PubChem CID63298314
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC NameN-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine
SMILESCc1ncc([N+](=O)[O-])n1CCN(C)C1CCNC1
InChIInChI=1S/C11H19N5O2/c1-9-13-8-11(16(17)18)15(9)6-5-14(2)10-3-4-12-7-10/h8,10,12H,3-7H2,1-2H3
InChIKeyZGDHJDVSSFZBTP-UHFFFAOYSA-N
XLogP0.39
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-N-methyl-4-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]cyclohexane-1,4-diamine
CID 79121562
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CID 87813191
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
CID 134326780
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidine-2,6-dione
CID 21491651
N-methyl-N-[(4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922933
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107485882
N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700
ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole
CID 159069225
2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde
CID 11105771

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine?
The IUPAC name of N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine (CID 63298314) is N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine.
What is the SMILES notation for N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine?
The canonical SMILES for N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine is Cc1ncc([N+](=O)[O-])n1CCN(C)C1CCNC1.
What is the InChIKey of N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine?
The InChIKey is ZGDHJDVSSFZBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-9-13-8-11(16(17)18)15(9)6-5-14(2)10-3-4-12-7-10/h8,10,12H,3-7H2,1-2H3.
What are the key properties of N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine?
N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine has a molecular weight of 253.31 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 63298314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).