N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-methoxyiminomethyl]aniline

C12H16N4O — CID 10399043

IUPACN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-methoxyiminomethyl]aniline
SMILESCO/N=C/c1ccccc1NCC1=NCCN1
InChIInChI=1S/C12H16N4O/c1-17-16-8-10-4-2-3-5-11(10)15-9-12-13-6-7-14-12/h2-5,8,15H,6-7,9H2,1H3,(H,13,14)/b16-8+
InChIKeyPTJZNEIRBPOVRN-LZYBPNLTSA-N
MW232.29 g/mol
LogP1.08
Rot. Bonds5

About N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-methoxyiminomethyl]aniline

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-methoxyiminomethyl]aniline (PubChem CID 10399043) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-methoxyiminomethyl]aniline.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-methoxyiminomethyl]aniline
PubChem CID10399043
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-methoxyiminomethyl]aniline
SMILESCO/N=C/c1ccccc1NCC1=NCCN1
InChIInChI=1S/C12H16N4O/c1-17-16-8-10-4-2-3-5-11(10)15-9-12-13-6-7-14-12/h2-5,8,15H,6-7,9H2,1H3,(H,13,14)/b16-8+
InChIKeyPTJZNEIRBPOVRN-LZYBPNLTSA-N
XLogP1.08
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-methoxyiminomethyl]aniline?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-methoxyiminomethyl]aniline (CID 10399043) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-methoxyiminomethyl]aniline.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-methoxyiminomethyl]aniline?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-methoxyiminomethyl]aniline is CO/N=C/c1ccccc1NCC1=NCCN1.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-methoxyiminomethyl]aniline?
The InChIKey is PTJZNEIRBPOVRN-LZYBPNLTSA-N. The full InChI is InChI=1S/C12H16N4O/c1-17-16-8-10-4-2-3-5-11(10)15-9-12-13-6-7-14-12/h2-5,8,15H,6-7,9H2,1H3,(H,13,14)/b16-8+.
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-methoxyiminomethyl]aniline?
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-methoxyiminomethyl]aniline has a molecular weight of 232.29 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[(E)-methoxyiminomethyl]aniline is sourced from PubChem (CID 10399043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).