N-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine

C13H16N4O2 — CID 5279045

IUPACN-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
SMILESCc1ncc([N+](=O)[O-])n1CCNCc1ccccc1
InChIInChI=1S/C13H16N4O2/c1-11-15-10-13(17(18)19)16(11)8-7-14-9-12-5-3-2-4-6-12/h2-6,10,14H,7-9H2,1H3
InChIKeyDLZYGKDTCLHIKL-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.89
Rot. Bonds6

About N-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine

N-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine (PubChem CID 5279045) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
PubChem CID5279045
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
SMILESCc1ncc([N+](=O)[O-])n1CCNCc1ccccc1
InChIInChI=1S/C13H16N4O2/c1-11-15-10-13(17(18)19)16(11)8-7-14-9-12-5-3-2-4-6-12/h2-6,10,14H,7-9H2,1H3
InChIKeyDLZYGKDTCLHIKL-UHFFFAOYSA-N
XLogP1.89
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine?
The IUPAC name of N-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine (CID 5279045) is N-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine.
What is the SMILES notation for N-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine?
The canonical SMILES for N-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine is Cc1ncc([N+](=O)[O-])n1CCNCc1ccccc1.
What is the InChIKey of N-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine?
The InChIKey is DLZYGKDTCLHIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-11-15-10-13(17(18)19)16(11)8-7-14-9-12-5-3-2-4-6-12/h2-6,10,14H,7-9H2,1H3.
What are the key properties of N-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine?
N-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine has a molecular weight of 260.30 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine is sourced from PubChem (CID 5279045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).