N'-methyl-2,3,4,7-tetrahydro-1H-azepine-5-carboximidamide

C8H15N3 — CID 166075931

IUPACN'-methyl-2,3,4,7-tetrahydro-1H-azepine-5-carboximidamide
SMILESC/N=C(\N)C1=CCNCCC1
InChIInChI=1S/C8H15N3/c1-10-8(9)7-3-2-5-11-6-4-7/h4,11H,2-3,5-6H2,1H3,(H2,9,10)
InChIKeyKYTIBLPEGJBMHD-UHFFFAOYSA-N
MW153.23 g/mol
LogP0.28
Rot. Bonds1

About N'-methyl-2,3,4,7-tetrahydro-1H-azepine-5-carboximidamide

N'-methyl-2,3,4,7-tetrahydro-1H-azepine-5-carboximidamide (PubChem CID 166075931) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is N'-methyl-2,3,4,7-tetrahydro-1H-azepine-5-carboximidamide.

Molecular Properties

Compound NameN'-methyl-2,3,4,7-tetrahydro-1H-azepine-5-carboximidamide
PubChem CID166075931
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC NameN'-methyl-2,3,4,7-tetrahydro-1H-azepine-5-carboximidamide
SMILESC/N=C(\N)C1=CCNCCC1
InChIInChI=1S/C8H15N3/c1-10-8(9)7-3-2-5-11-6-4-7/h4,11H,2-3,5-6H2,1H3,(H2,9,10)
InChIKeyKYTIBLPEGJBMHD-UHFFFAOYSA-N
XLogP0.28
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-2,3,4,7-tetrahydro-1H-azepine-5-carboximidamide?
The IUPAC name of N'-methyl-2,3,4,7-tetrahydro-1H-azepine-5-carboximidamide (CID 166075931) is N'-methyl-2,3,4,7-tetrahydro-1H-azepine-5-carboximidamide.
What is the SMILES notation for N'-methyl-2,3,4,7-tetrahydro-1H-azepine-5-carboximidamide?
The canonical SMILES for N'-methyl-2,3,4,7-tetrahydro-1H-azepine-5-carboximidamide is C/N=C(\N)C1=CCNCCC1.
What is the InChIKey of N'-methyl-2,3,4,7-tetrahydro-1H-azepine-5-carboximidamide?
The InChIKey is KYTIBLPEGJBMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3/c1-10-8(9)7-3-2-5-11-6-4-7/h4,11H,2-3,5-6H2,1H3,(H2,9,10).
What are the key properties of N'-methyl-2,3,4,7-tetrahydro-1H-azepine-5-carboximidamide?
N'-methyl-2,3,4,7-tetrahydro-1H-azepine-5-carboximidamide has a molecular weight of 153.23 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-2,3,4,7-tetrahydro-1H-azepine-5-carboximidamide is sourced from PubChem (CID 166075931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).