N-(4-ethyl-4,5-dihydro-1H-1,3-diazepin-6-yl)methanimine

C8H13N3 — CID 90809355

IUPACN-(4-ethyl-4,5-dihydro-1H-1,3-diazepin-6-yl)methanimine
SMILESC=NC1=CNC=NC(CC)C1
InChIInChI=1S/C8H13N3/c1-3-7-4-8(9-2)5-10-6-11-7/h5-7H,2-4H2,1H3,(H,10,11)
InChIKeyQGAJLURQVMPHIF-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.33
Rot. Bonds2

About N-(4-ethyl-4,5-dihydro-1H-1,3-diazepin-6-yl)methanimine

N-(4-ethyl-4,5-dihydro-1H-1,3-diazepin-6-yl)methanimine (PubChem CID 90809355) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is N-(4-ethyl-4,5-dihydro-1H-1,3-diazepin-6-yl)methanimine.

Molecular Properties

Compound NameN-(4-ethyl-4,5-dihydro-1H-1,3-diazepin-6-yl)methanimine
PubChem CID90809355
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC NameN-(4-ethyl-4,5-dihydro-1H-1,3-diazepin-6-yl)methanimine
SMILESC=NC1=CNC=NC(CC)C1
InChIInChI=1S/C8H13N3/c1-3-7-4-8(9-2)5-10-6-11-7/h5-7H,2-4H2,1H3,(H,10,11)
InChIKeyQGAJLURQVMPHIF-UHFFFAOYSA-N
XLogP1.33
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(1-methyl-1H-imidazol-1-ium-4-yl)propan-2-yl]azanium
CID 60105785
4-butyl-1-methyl-1H-imidazol-1-ium
CID 152749548
4-Methyl-7-methylidene-1,4,5,6-tetrahydro-1,3-diazepine
CID 170265070

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-4,5-dihydro-1H-1,3-diazepin-6-yl)methanimine?
The IUPAC name of N-(4-ethyl-4,5-dihydro-1H-1,3-diazepin-6-yl)methanimine (CID 90809355) is N-(4-ethyl-4,5-dihydro-1H-1,3-diazepin-6-yl)methanimine.
What is the SMILES notation for N-(4-ethyl-4,5-dihydro-1H-1,3-diazepin-6-yl)methanimine?
The canonical SMILES for N-(4-ethyl-4,5-dihydro-1H-1,3-diazepin-6-yl)methanimine is C=NC1=CNC=NC(CC)C1.
What is the InChIKey of N-(4-ethyl-4,5-dihydro-1H-1,3-diazepin-6-yl)methanimine?
The InChIKey is QGAJLURQVMPHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-3-7-4-8(9-2)5-10-6-11-7/h5-7H,2-4H2,1H3,(H,10,11).
What are the key properties of N-(4-ethyl-4,5-dihydro-1H-1,3-diazepin-6-yl)methanimine?
N-(4-ethyl-4,5-dihydro-1H-1,3-diazepin-6-yl)methanimine has a molecular weight of 151.21 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-4,5-dihydro-1H-1,3-diazepin-6-yl)methanimine is sourced from PubChem (CID 90809355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).