3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitroimidazol-4-amine

C13H21N5O2 — CID 61012461

IUPAC3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitroimidazol-4-amine
SMILESCN1C2CCC1CC(CNc1c([N+](=O)[O-])ncn1C)C2
InChIInChI=1S/C13H21N5O2/c1-16-8-15-13(18(19)20)12(16)14-7-9-5-10-3-4-11(6-9)17(10)2/h8-11,14H,3-7H2,1-2H3
InChIKeyONPBDNDGEHQXMU-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.61
Rot. Bonds4

About 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitroimidazol-4-amine

3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitroimidazol-4-amine (PubChem CID 61012461) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitroimidazol-4-amine
PubChem CID61012461
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitroimidazol-4-amine
SMILESCN1C2CCC1CC(CNc1c([N+](=O)[O-])ncn1C)C2
InChIInChI=1S/C13H21N5O2/c1-16-8-15-13(18(19)20)12(16)14-7-9-5-10-3-4-11(6-9)17(10)2/h8-11,14H,3-7H2,1-2H3
InChIKeyONPBDNDGEHQXMU-UHFFFAOYSA-N
XLogP1.61
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.61
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitroimidazol-4-amine (CID 61012461) is 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitroimidazol-4-amine is CN1C2CCC1CC(CNc1c([N+](=O)[O-])ncn1C)C2.
What is the InChIKey of 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitroimidazol-4-amine?
The InChIKey is ONPBDNDGEHQXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-16-8-15-13(18(19)20)12(16)14-7-9-5-10-3-4-11(6-9)17(10)2/h8-11,14H,3-7H2,1-2H3.
What are the key properties of 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitroimidazol-4-amine?
3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitroimidazol-4-amine has a molecular weight of 279.34 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-5-nitroimidazol-4-amine is sourced from PubChem (CID 61012461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).