N-methyl-4-pentyl-1,3,4,5-tetrahydroazepin-2-imine

C12H22N2 — CID 136622135

IUPACN-methyl-4-pentyl-1,3,4,5-tetrahydroazepin-2-imine
SMILESCCCCCC1CC=CN/C(=N/C)C1
InChIInChI=1S/C12H22N2/c1-3-4-5-7-11-8-6-9-14-12(10-11)13-2/h6,9,11H,3-5,7-8,10H2,1-2H3,(H,13,14)
InChIKeyJWFOHKGRAOUODR-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.11
Rot. Bonds4

About N-methyl-4-pentyl-1,3,4,5-tetrahydroazepin-2-imine

N-methyl-4-pentyl-1,3,4,5-tetrahydroazepin-2-imine (PubChem CID 136622135) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is N-methyl-4-pentyl-1,3,4,5-tetrahydroazepin-2-imine.

Molecular Properties

Compound NameN-methyl-4-pentyl-1,3,4,5-tetrahydroazepin-2-imine
PubChem CID136622135
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC NameN-methyl-4-pentyl-1,3,4,5-tetrahydroazepin-2-imine
SMILESCCCCCC1CC=CN/C(=N/C)C1
InChIInChI=1S/C12H22N2/c1-3-4-5-7-11-8-6-9-14-12(10-11)13-2/h6,9,11H,3-5,7-8,10H2,1-2H3,(H,13,14)
InChIKeyJWFOHKGRAOUODR-UHFFFAOYSA-N
XLogP3.11
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-pentyl-1,3,4,5-tetrahydroazepin-2-imine?
The IUPAC name of N-methyl-4-pentyl-1,3,4,5-tetrahydroazepin-2-imine (CID 136622135) is N-methyl-4-pentyl-1,3,4,5-tetrahydroazepin-2-imine.
What is the SMILES notation for N-methyl-4-pentyl-1,3,4,5-tetrahydroazepin-2-imine?
The canonical SMILES for N-methyl-4-pentyl-1,3,4,5-tetrahydroazepin-2-imine is CCCCCC1CC=CN/C(=N/C)C1.
What is the InChIKey of N-methyl-4-pentyl-1,3,4,5-tetrahydroazepin-2-imine?
The InChIKey is JWFOHKGRAOUODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-3-4-5-7-11-8-6-9-14-12(10-11)13-2/h6,9,11H,3-5,7-8,10H2,1-2H3,(H,13,14).
What are the key properties of N-methyl-4-pentyl-1,3,4,5-tetrahydroazepin-2-imine?
N-methyl-4-pentyl-1,3,4,5-tetrahydroazepin-2-imine has a molecular weight of 194.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-pentyl-1,3,4,5-tetrahydroazepin-2-imine is sourced from PubChem (CID 136622135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).