N-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine

C11H20N4O2 — CID 63200285

IUPACN-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine
SMILESCCNC(C)C(CC)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C11H20N4O2/c1-5-9(8(3)12-6-2)10-11(15(16)17)13-7-14(10)4/h7-9,12H,5-6H2,1-4H3
InChIKeyAGTLIKCLHOUKJM-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.82
Rot. Bonds6

About N-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine

N-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine (PubChem CID 63200285) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is N-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine
PubChem CID63200285
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC NameN-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine
SMILESCCNC(C)C(CC)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C11H20N4O2/c1-5-9(8(3)12-6-2)10-11(15(16)17)13-7-14(10)4/h7-9,12H,5-6H2,1-4H3
InChIKeyAGTLIKCLHOUKJM-UHFFFAOYSA-N
XLogP1.82
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine?
The IUPAC name of N-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine (CID 63200285) is N-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine.
What is the SMILES notation for N-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine?
The canonical SMILES for N-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine is CCNC(C)C(CC)c1c([N+](=O)[O-])ncn1C.
What is the InChIKey of N-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine?
The InChIKey is AGTLIKCLHOUKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-5-9(8(3)12-6-2)10-11(15(16)17)13-7-14(10)4/h7-9,12H,5-6H2,1-4H3.
What are the key properties of N-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine?
N-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine has a molecular weight of 240.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(3-methyl-5-nitroimidazol-4-yl)pentan-2-amine is sourced from PubChem (CID 63200285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).