methyl(6-methylhept-5-en-2-yl)amine

• ChemBase ID: 4443
• Molecular Formular: C9H19N
• Molecular Mass: 141.25386
• Monoisotopic Mass: 141.15174961
• SMILES: CC(CCC=C(C)C)NC
• Canonical SMILES: CNC(CCC=C(C)C)C
• InChI: InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3
• InChIKey: XVQUOJBERHHONY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(6-methylhept-5-en-2-yl)amine
• IUPAC Traditional name: isometheptene
• Synonyms: Isometheptene

Database IDs

• CAS Number: 503-01-5
• PubChem SID: 99443258; 160967875
• PubChem CID: 22297
• ATC CODE: A03AX10
• Chemspider ID: 21106328
• DrugBank ID: DB06706
• Unique Ingredient Identifier: Y7L24THH6T
• Wikipedia Title: Isometheptene
• Medline Plus: a601064

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9186996
• LogD (pH = 7.4): -0.63449925
• Log P: 2.3181725
• Molar Refractivity: 47.5864 cm^3
• Polarizability: 18.653461 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.07
• LOG S: -1.66
• Solubility (Water): 3.06e+00 g/l

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral

DETAILS

DrugBank - DB06706

• Drug Groups: approved
• Description: Isometheptene is a sympathomimetic drug which causes vasoconstriction. It is used for treating migraines and tension headaches.
• Indication: Isometheptene is a sympathomimetic drug which causes vasoconstriction. It is used for treating migraines and tension headaches.
• Pharmacology: Isometheptene Mucate is an indirect-acting sympathomimetic. Due to its vasoconstricting properties, Isometheptene Mucate is used for the treatment of acute migraine attacks, usually in combination with other analgeics. It can also displace catecholamines from vesicles inside the neuron leading to the sympathetic responses it is known for.
• External Links: Wikipedia